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Basic Information

Molecular Structure:
CAS No.:	120511-73-1
Name:	Anastrozole
Article Data:	34

Formula:	C₁₇H₁₉N₅
Molecular Weight:	293.371
Synonyms:	10-Methoxy-5H-dibenz[b,f]azepine-5-carbonylchloride;1,3-Benzenediacetonitrile,a,a,a',a'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)- (9CI);2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]di(2-methylpropionitrile);2-[3-(2-Cyano-2-propyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropiononitrile;Asiolex;Anastrol;Tetramethyl-5-(1H-1,2,4-triazol-1ylmethyl) 1,3-benzenediacetionitrile;
EINECS:	601-715-6
Density:	1.085 g/cm³
Melting Point:	81 - 82 °C
Boiling Point:	469.718 °C at 760 mmHg
Flash Point:	237.877 °C
Appearance:	crystalline solid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	78.29000
LogP:	2.92876

Synthetic route

: 288-88-0
1,2,4-Triazole

: 120511-84-4
2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

: 120511-73-1
anastrozol

Conditions

Conditions	Yield
With potassium tert-butylate In toluene at 9 - 21℃; for 4.5h;	100%
With tetrabutylammomium bromide; potassium hydroxide In water; toluene at 75 - 80℃; for 2h; Solvent; Temperature; Reagent/catalyst;	82%
With tetrabutylammomium bromide; potassium carbonate; potassium hydroxide In toluene at 85 - 90℃; for 5h;	47%

: 288-88-0
1,2,4-Triazole

: 120511-89-9
3,5-bis(2-cyanopropan-2-yl)benzaldehyde

: 120511-73-1
anastrozol

Conditions

Conditions	Yield
With sodium tris(acetoxy)borohydride In tetrahydrofuran at 45 - 55℃; for 7h; Reagent/catalyst; Solvent;	90%

: 4-amino-1-[3,5-bis(1-cyano-1-methylethyl)benzyl]-4H-1,2,4-triazolium bromide

: 120511-73-1
anastrozol

Conditions

Conditions	Yield
With sodium azide; sulfuric acid; copper(II) sulfate In methanol; water for 1h; Solvent; Reflux;	82%
With hydrogenchloride; sodium nitrite In water at 0 - 20℃; for 9 - 9.5h;	81.24%
Stage #1: 4-amino-1-[3,5-bis(1-cyano-1-methylethyl)benzyl]-4H-1,2,4-triazolium bromide With hydrogenchloride; sodium nitrite In water at -5 - 20℃; for 8h; Stage #2: With urea In water Stage #3: With ammonia In water; toluene at 0 - 25℃; for 4h;

: 876514-43-1
2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrobromide

: 120511-73-1
anastrozol

Conditions

Conditions	Yield
With sodium carbonate In water Product distribution / selectivity;	74.7%

: 290-87-9
1,3,5-Triazine

: C15H20N4*ClH

: 120511-73-1
anastrozol

Conditions

Conditions	Yield
In ethanol for 2h; Heating / reflux;	72.49%

: 1015083-81-4
anastrozole mesylate

: 120511-73-1
anastrozol

Conditions

Conditions	Yield
With ammonia In methanol; water at 18 - 22℃; Product distribution / selectivity;	71.5%

: 2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrochloride

: 120511-73-1
anastrozol

Conditions

Conditions	Yield
With sodium carbonate In water Product distribution / selectivity;	69.5%
With sodium hydrogencarbonate In water Product distribution / selectivity;
In water for 48.5h; Product distribution / selectivity;

: 120511-91-3
α,α,α',α'-tetramethyl-5-chloromethyl-1,3-benzene diacetonitrile

: 41253-21-8
sodium triazole

: 120511-73-1
anastrozol

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 18h;	52%
In DMF (N,N-dimethyl-formamide) at 20℃; for 18h;

: 120511-84-4
2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

: 41253-21-8
sodium triazole

: 120511-73-1
anastrozol

Conditions

Conditions	Yield
Stage #1: 2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile; sodium triazole In N,N-dimethyl-formamide at 45 - 50℃; for 4h; Stage #2: With hydrogenchloride; water at 50℃; pH=2; Stage #3: With ammonia In water at 0 - 5℃; pH=8 - 9;	34%
In N,N-dimethyl-formamide at 20℃; for 1h;	34%
In N,N-dimethyl-formamide at 20℃; for 1h;	34%

: 4-amino-1-[3,5-bis(1-cyano-1-methylethyl)benzyl]-4H-1,2,4-triazolium bromide

A: 2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropionamide

B: 120512-04-1
2-[3-(1-carbamoyl-1-methylethyl)-5-[1,2,4]triazol-1-ylmethylphenyl]-isobutyramide

C: 120511-73-1
anastrozol

Conditions

Conditions	Yield
Stage #1: 4-amino-1-[3,5-bis(1-cyano-1-methylethyl)benzyl]-4H-1,2,4-triazolium bromide With hydrogenchloride; sodium nitrite In water at -5 - 20℃; Stage #2: With ammonia; water at 0 - 25℃; for 4h;	A 0.36% B 0.05% C n/a

...Expand

Raw Materials

288-88-0

Total:338 Page 1 of 9 1 2 3 4 5 6 …9 Next>>

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Specification

The Anastrozole, with the CAS registry number 120511-73-1, is also known as 2-[3-(2-Cyano-2-propyl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropiononitrile. It belongs to the product categories of Active Pharmaceutical Ingredients; Antineoplastic; All Inhibitors; Anti-neoplastic; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Anastrozole. This chemical's molecular formula is C₁₇H₁₉N₅ and molecular weight is 293.37. What's more, its systematic name is 2,2'-[5-(1H-1,2,4-Triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile). Its classification codes are: (1)Antineoplastic; (2)Antineoplastic Agents; (3)Antineoplastic agents, hormonal; (4)Aromatase Inhibitors; (5)Drug / Therapeutic Agent; (6)Enzyme inhibitors. This chemical is an aromatase-inhibiting drug approved for treatment of breast cancer after surgery, as well as for metastasis in both pre and post-menopausal women. It is an aromatase inhibitor and it is ued as an antineoplastic.

Physical properties of Anastrozole are: (1)ACD/LogP: 0.291; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): 0.29; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 34.24; (8)ACD/KOC (pH 7.4): 34.31; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 78.29 Å²; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 90.013 cm³; (15)Molar Volume: 270.287 cm³; (16)Polarizability: 35.684×10^-24cm³; (17)Surface Tension: 42.2 dyne/cm; (18)Density: 1.085 g/cm³; (19)Flash Point: 237.877 °C; (20)Enthalpy of Vaporization: 73.213 kJ/mol; (21)Boiling Point: 469.718 °C at 760 mmHg ; (22) Vapour Pressure: 0 mmHg at 25°C.

Chemical synthesis: the synthesis begins with nucleophilic substitution of two benzylic bromides in α,α'-dibromomesitylene (prepared by radical bromination of mesitylene, not shown on the scheme) with cyanide by treatment with potassium cyanide under phase transfer conditions, affording the dinitrile. Exhaustive methylation with methyl iodide and sodium hydride leads to the replacement of the more acidic side chain hydrogen atoms by methyl groups. The treatment with bromine in the presence of benzoyl peroxide leads to the formation of the corresponding benzyl bromide. Reaction of that product with 1,2,4-triazole in the presence of a base completes the synthesis of the aromatase inhibitor.

When you are using this chemical, please be cautious about it as the following:
This chemical 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. When using it, you need wear suitable protective gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C#N)c1cc(cc(c1)C(C)(C)C#N)Cn2cncn2
(2)Std. InChI: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
(3)Std. InChIKey: YBBLVLTVTVSKRW-UHFFFAOYSA-N

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