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Cas Database

106461-41-0

106461-41-0

106461-41-0

Identification

Synonyms:T 1330;Dhmt;Dihydro hydroxyphenyl piperazinyl phenyl methylpropyl triazole one;2,4,6-TRIMETHYLBENZYL BROMIDE;

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Chemical Properties

  • Melting Point: 177-179°C

  • Boiling Point: 587.9 °C at 760 mmHg

  • Flash Point:309.4 °C

  • Density: 1.25 g/cm3

  • Solubility:Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)

  • Storage Temp.:-20°C Freezer

  • Vapor Pressure: 2.03E-14mmHg at 25°C

  • Refractive Index: 1.647

  • PKA: 12.18±0.30(Predicted)

  • PSA: 66.53000

  • LogP: 3.16720

Safety information and MSDS view more

  • Pictogram(s):R48/22:Harmful: danger of serious damage to health by prolonged exposure if swallowed.; R50/53:Very toxic to aquatic orga

  • Hazard Codes: Xn:Harmful;

  • Signal Word:no data available

  • Hazard Statement:no data available

  • First-aid measures: General adviceConsult a physician. Show this safety data sheet to the doctor in attendance.If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Consult a physician. In case of eye contact Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

  • Fire-fighting measures: Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Wear self-contained breathing apparatus for firefighting if necessary.

  • Accidental release measures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8. Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided. Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

  • Handling and storage: Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2. Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

  • Exposure controls/personal protection:Occupational Exposure limit valuesBiological limit values Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Eye/face protection Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Respiratory protection Wear dust mask when handling large quantities. Thermal hazards

Supplier and reference price view more

  • Manufacture/Brand
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  • Manufacture/Brand:TRC
  • Product Description:2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
  • Packaging:500mg
  • Price:$ 1355
  • Delivery:In stock
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  • Manufacture/Brand:Medical Isotopes, Inc.
  • Product Description:2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]-phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
  • Packaging:250 mg
  • Price:$ 1640
  • Delivery:In stock
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  • Manufacture/Brand:Crysdot
  • Product Description:1-(sec-Butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one 95+%
  • Packaging:5g
  • Price:$ 878
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  • Manufacture/Brand:Crysdot
  • Product Description:1-(sec-Butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one 95+%
  • Packaging:1g
  • Price:$ 274
  • Delivery:In stock
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  • Manufacture/Brand:Chemenu
  • Product Description:2-(sec-butyl)-4-(4-(4-(4-hydroxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one 95%
  • Packaging:1g
  • Price:$ 295
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  • Manufacture/Brand:Biosynth Carbosynth
  • Product Description:2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
  • Packaging:50 mg
  • Price:$ 200.5
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  • Manufacture/Brand:Biosynth Carbosynth
  • Product Description:2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
  • Packaging:25 mg
  • Price:$ 110
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  • Manufacture/Brand:Biosynth Carbosynth
  • Product Description:2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
  • Packaging:250 mg
  • Price:$ 662.5
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  • Manufacture/Brand:Biosynth Carbosynth
  • Product Description:2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
  • Packaging:100 mg
  • Price:$ 364
  • Delivery:In stock
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  • Manufacture/Brand:Biosynth Carbosynth
  • Product Description:2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl]-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol-3-one
  • Packaging:500 mg
  • Price:$ 1205
  • Delivery:In stock
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Relevant articles and documentsAll total 5 Articles be found

Preparation method for intermediate compound of itraconazole

-

Paragraph 0055; 0056, (2019/10/02)

The invention provides a preparation method for an intermediate compound of itraconazole. Specifically, the invention provides a preparation method of a compound shown as formula 2. The method includes the steps of: in an inert solvent, reacting a compound shown as formula 3 with a compound shown as formula 4 to obtain a compound shown as formula 2. The method can complete cyclization and butylation reaction in one step without protective group protection, and has high yield and good atomic economy.

ITRACONAZOLE ANALOGUES AND METHODS OF USE THEREOF

-

, (2015/09/22)

Disclosed herein are analogues of itraconazole that are both angiogenesis and hedgehog signaling pathway inhibitors. The compounds are expected to be useful in the treatment of cancer, particularly cancers that are dependent upon the hedgehog signaling pathway such as basal cell carcinoma and medulloblastoma.

CHIRALLY PURE ISOMERS OF ITRACONAZOLE AND INHIBITORS OF LANOSTEROL 14A- DEMETHYLASE FOR USE AS ANGIOGENESIS INHIBITORS

-

, (2008/12/04)

Described herein are methods of inhibiting angiogenesis, and treating or preventing a disease or disorder (or symptoms thereof) associated with angiogenesis, wherein an anti-angiogenesis compound is administered to a subject.

Process route upstream and downstream products

Process route

2-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
252964-68-4

2-(sec-butyl)-4-(4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one
106461-41-0

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one

Conditions
Conditions Yield
With hydrogen bromide; In water; at 120 ℃; Heating / reflux;
98%
With hydrogen bromide; at 130 ℃;
83%
With water; hydrogen bromide; In toluene; Reflux;
78.3%
With water; hydrogen bromide; In toluene; Reflux;
N'-sec-butylformohydrazide
939027-86-8

N'-sec-butylformohydrazide

phenyl N-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)carbamate
184177-81-9

phenyl N-(4-(4-(4-hydroxyphenyl)-1-piperazinyl)phenyl)carbamate

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one
106461-41-0

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one

Conditions
Conditions Yield
With N-ethyl-N,N-diisopropylamine; In 5,5-dimethyl-1,3-cyclohexadiene; at 140 ℃; for 20h; Solvent; Temperature; Reagent/catalyst; Concentration;
61.1%
N'-sec-butylformohydrazide
939027-86-8

N'-sec-butylformohydrazide

C<sub>19</sub>H<sub>23</sub>N<sub>3</sub>O<sub>3</sub>

C19H23N3O3

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one
106461-41-0

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one

Conditions
Conditions Yield
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; toluene; at 110 ℃; for 25h;
56.6%
N'-sec-butylformohydrazide
939027-86-8

N'-sec-butylformohydrazide

C<sub>18</sub>H<sub>21</sub>N<sub>3</sub>O<sub>3</sub>

C18H21N3O3

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one
106461-41-0

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one

Conditions
Conditions Yield
With N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; toluene; at 110 ℃; for 25h;
54.2%
4-(4-methoxyphenyl)piperazine
38212-30-5

4-(4-methoxyphenyl)piperazine

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one
106461-41-0

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one

Conditions
Conditions Yield
Multi-step reaction with 5 steps
1.1: potassium carbonate / dimethyl sulfoxide / 160 °C
2.1: ammonium formate / palladium 10% on activated carbon / methanol / 3 h / Heating / reflux
3.1: pyridine / dichloromethane / 0 - 4 °C
4.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / toluene / 15.5 h / 80 °C / Heating / reflux
4.2: 2 h / 4 - 20 °C
5.1: hydrogen bromide / water / 120 °C / Heating / reflux
With pyridine; hydrogen bromide; ammonium formate; potassium carbonate; 1,8-diazabicyclo[5.4.0]undec-7-ene; palladium 10% on activated carbon; In methanol; dichloromethane; water; dimethyl sulfoxide; toluene;
4-chlorobenzonitrile
100-00-5

4-chlorobenzonitrile

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one
106461-41-0

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one

Conditions
Conditions Yield
Multi-step reaction with 5 steps
1.1: potassium carbonate / dimethyl sulfoxide / 160 °C
2.1: ammonium formate / palladium 10% on activated carbon / methanol / 3 h / Heating / reflux
3.1: pyridine / dichloromethane / 0 - 4 °C
4.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / toluene / 15.5 h / 80 °C / Heating / reflux
4.2: 2 h / 4 - 20 °C
5.1: hydrogen bromide / water / 120 °C / Heating / reflux
With pyridine; hydrogen bromide; ammonium formate; potassium carbonate; 1,8-diazabicyclo[5.4.0]undec-7-ene; palladium 10% on activated carbon; In methanol; dichloromethane; water; dimethyl sulfoxide; toluene;
1-(4-methoxyphenyl)-4-(4-nitrophenyl)-piperazine
74852-61-2

1-(4-methoxyphenyl)-4-(4-nitrophenyl)-piperazine

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one
106461-41-0

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one

Conditions
Conditions Yield
Multi-step reaction with 4 steps
1.1: ammonium formate / palladium 10% on activated carbon / methanol / 3 h / Heating / reflux
2.1: pyridine / dichloromethane / 0 - 4 °C
3.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / toluene / 15.5 h / 80 °C / Heating / reflux
3.2: 2 h / 4 - 20 °C
4.1: hydrogen bromide / water / 120 °C / Heating / reflux
With pyridine; hydrogen bromide; ammonium formate; 1,8-diazabicyclo[5.4.0]undec-7-ene; palladium 10% on activated carbon; In methanol; dichloromethane; water; toluene;
4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-phenylamine
74852-62-3

4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-phenylamine

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one
106461-41-0

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one

Conditions
Conditions Yield
Multi-step reaction with 3 steps
1: pyridine / dichloromethane / 0 - 4 °C
2: 1,8-diazabicyclo[5.4.0]undec-7-ene / toluene / 15 h / 100 °C
3: water; hydrogen bromide / toluene / Reflux
With pyridine; water; hydrogen bromide; 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane; toluene;
Multi-step reaction with 3 steps
1.1: pyridine / dichloromethane / 0 - 4 °C
2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / toluene / 15.5 h / 80 °C / Heating / reflux
2.2: 2 h / 4 - 20 °C
3.1: hydrogen bromide / water / 120 °C / Heating / reflux
With pyridine; hydrogen bromide; 1,8-diazabicyclo[5.4.0]undec-7-ene; In dichloromethane; water; toluene;
phenyl (4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)carbamate
74853-06-8

phenyl (4-(4-(4-methoxyphenyl)piperazin-1-yl)phenyl)carbamate

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one
106461-41-0

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one

Conditions
Conditions Yield
Multi-step reaction with 2 steps
1: 1,8-diazabicyclo[5.4.0]undec-7-ene / toluene / 15 h / 100 °C
2: water; hydrogen bromide / toluene / Reflux
With water; hydrogen bromide; 1,8-diazabicyclo[5.4.0]undec-7-ene; In toluene;
Multi-step reaction with 2 steps
1.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / toluene / 15.5 h / 80 °C / Heating / reflux
1.2: 2 h / 4 - 20 °C
2.1: hydrogen bromide / water / 120 °C / Heating / reflux
With hydrogen bromide; 1,8-diazabicyclo[5.4.0]undec-7-ene; In water; toluene;
butan-2-one formylhydrazone
59541-76-3

butan-2-one formylhydrazone

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one
106461-41-0

(-)-(R)-2,4dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-2-(1-methylpropyl)-3H-1,2,4-triazol 3-one

Conditions
Conditions Yield
Multi-step reaction with 3 steps
1: sodium tetrahydroborate; methanol / 5 h / 0 - 20 °C
2: 1,8-diazabicyclo[5.4.0]undec-7-ene / toluene / 15 h / 100 °C
3: water; hydrogen bromide / toluene / Reflux
With methanol; sodium tetrahydroborate; water; hydrogen bromide; 1,8-diazabicyclo[5.4.0]undec-7-ene; In toluene;
Multi-step reaction with 3 steps
1.1: sodium tetrahydroborate / methanol / 3.5 h / 0 - 20 °C
2.1: 1,8-diazabicyclo[5.4.0]undec-7-ene / toluene / 15.5 h / 80 °C / Heating / reflux
2.2: 2 h / 4 - 20 °C
3.1: hydrogen bromide / water / 120 °C / Heating / reflux
With sodium tetrahydroborate; hydrogen bromide; 1,8-diazabicyclo[5.4.0]undec-7-ene; In methanol; water; toluene;

106461-41-0 Upstream products

106461-41-0 Downstream products

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