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40064-34-4

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Basic Information
CAS No.: 40064-34-4
Name: 4,4-Piperidinediol hydrochloride
Article Data: 2
Molecular Structure:
Molecular Structure of 40064-34-4 (4,4-Piperidinediol hydrochloride)
Formula: C5H11NO2.HCl
Molecular Weight: 153.609
Synonyms: 2,3,5,6-tetrahydropyridin-4-one;Piperonylamine;Piperidone HCL;4,4-Dihydroxypiperidine hydrochloride;4-Pieridone monohydrochloride;
EINECS: 254-779-9
Melting Point: 97-99 °C
Boiling Point: 256.8 °C at 760 mmHg
Flash Point: 147.9 °C
Solubility: Soluble in water.
Appearance: white crystalline solid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36-37/39
PSA: 52.49000
LogP: 0.18150
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Synthetic route

piperidin-4-one; hydrochloride sesquiethylate

40064-34-4

4-piperidone monohydrochloride monohydrate

Conditions
ConditionsYield
With hydrogenchloride; water
40064-34-4

4-piperidone monohydrochloride monohydrate

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phenoxyamine hydrochloride

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1,2,3,4-tetrahydro[1]benzofuro[3,2-c]pyridine hydrochloride

Conditions
ConditionsYield
With hydrogenchloride In isopropyl alcohol100%
40064-34-4

4-piperidone monohydrochloride monohydrate

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trimethyl orthoformate

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4,4-dimethoxypiperidine monohydrochloride

Conditions
ConditionsYield
With toluene-4-sulfonic acid In methanol at 20℃; for 22h;100%
40064-34-4

4-piperidone monohydrochloride monohydrate

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trityl chloride

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1-triphenylmethyl-4-piperidone

Conditions
ConditionsYield
With triethylamine In N-methyl-acetamide; water98.3%
With triethylamine In N,N-dimethyl-formamide at 60℃; for 5h;70.2%
24424-99-5

di-tert-butyl dicarbonate

40064-34-4

4-piperidone monohydrochloride monohydrate

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N-tert-butyloxycarbonylpiperidin-4-one

Conditions
ConditionsYield
With sodium hydroxide In 1,4-dioxane; water for 12h; Cooling with ice;94%
With sodium hydroxide In 1,4-dioxane92.5%
With triethylamine In dichloromethane; ethyl acetate86%
40064-34-4

4-piperidone monohydrochloride monohydrate

497-19-8

sodium carbonate

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4-chloro-2-(trifluoromethyl)pyrimidine

1-[2-(Trifluoromethyl)-4-pyrimidinyl]-4-piperidone

Conditions
ConditionsYield
In dichloromethane92%
...Expand
61380-07-2

2-(thiophen-2-yl)ethyl methanesulfonate

40064-34-4

4-piperidone monohydrochloride monohydrate

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N-[2-(2-thienyl)ethyl]-4-piperidinone

Conditions
ConditionsYield
Stage #1: 4-piperidone monohydrochloride monohydrate With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate In acetonitrile at 60℃; for 1h;
Stage #2: 2-(thiophen-2-yl)ethyl methanesulfonate In acetonitrile at 80℃; for 24h; Reagent/catalyst;		90%
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7-bromo-1H-indole

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4-piperidone monohydrochloride monohydrate

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7-bromo-3-piperidin-4-yl-1H-indole

Conditions
ConditionsYield
89%
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[1,1,2,2-(2)H4]ethane-1,2-diol

40064-34-4

4-piperidone monohydrochloride monohydrate

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Conditions
ConditionsYield
In benzene for 48h; Heating;88%

C16H15FO2

40064-34-4

4-piperidone monohydrochloride monohydrate

1-[2′-(2-fluoroethyl)-2-methylbiphenyl-4-carbonyl]-piperidin-4-one

Conditions
ConditionsYield
Stage #1: C16H15FO2 With 4-methyl-morpholine; 1-[(1-(cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino)]-uronium hexafluorophosphate In N,N-dimethyl-formamide for 0.166667h; Cooling with ice;
Stage #2: 4-piperidone monohydrochloride monohydrate In N,N-dimethyl-formamide at 0 - 20℃;		88%
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Chemistry

MF: C5H12ClNO2
MW: 153.61
EINECS: 254-779-9
4-PIPERIDONE HYDRATE HYDROCHLORIDE(40064-34-4),its melting point is about  97-99 °C;appearance is White Crystalline Solid.
Following is the molecular structure of 4-PIPERIDONE HYDRATE HYDROCHLORIDE(40064-34-4):
 

Uses

   4-PIPERIDONE HYDRATE HYDROCHLORIDE can be used in Synthesis pharmaceutical intermediates and API etc.

Safety Profile

Safty informations about 4-PIPERIDONE HYDRATE HYDROCHLORIDE(40064-34-4):
Hazard Codes : Xi (Irritant)
Risk Statements :
 R36/37/38 (Irritating to eyes, respiratory system and skin )
Safety Statements  :
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36:Wear suitable protective clothing
S37/39 :Wear suitable gloves and eye/face protection
WGK Germany  :3

Specification

The 4-Piperidone hydrate hydrochloride, with the CAS registry number 40064-34-4, is also known as 4-Pieridone hydrochloride monohydrate. It belongs to the product categories of Nitrogen cyclic compounds; Amines and Anilines; Carbonyl Compounds; Miscellaneous; Piperidine; Miscellaneous Reagents; Building Blocks; Heterocyclic Building Blocks; Piperidones. Its EINECS registry number is 254-779-9. This chemical's molecular formula is C5H11NO2.HCl and molecular weight is 153.61. Its IUPAC name is called piperidin-4-one hydrate hydrochloride. In addition, it is white crystalline solid which should be sealed in cool, dry place.

Physical properties of 4-Piperidone hydrate hydrochloride: (1)ACD/LogP: -0.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.68; (4)ACD/LogD (pH 7.4): -2.29; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Flash Point: 84.6 °C; (13)Melting Point: 97-99 °C; (14)Enthalpy of Vaporization: 41.14 kJ/mol; (15)Boiling Point: 175.1 °C at 760 mmHg; (16)Vapour Pressure: 1.17 mmHg at 25°C.

Uses of 4-Piperidone hydrate hydrochloride: it can be used to produce 3-(1,2,3,6-tetrahydro-pyridin-4-yl)-indole. This reaction will need reagent 2N KOH and solvent methanol with reaction time of 8.5 hours. The yield is about 55%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CNCCC1=O.O.Cl
(2)InChI: InChI=1S/C5H9NO.ClH.H2O/c7-5-1-3-6-4-2-5;;/h6H,1-4H2;1H;1H2
(3)InChIKey: SXWRTZOXMUOJER-UHFFFAOYSA-N