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CAS 120511-73-1 Anastrozole molecular structure lightbox
CAS RN: 120511-73-1

Anastrozole

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5 package records3 with current stock1 grade group
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Batchno.20250414 100mg In stock Inquiry
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  • Product code: ICTA2370
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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120511-73-1 / 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile

anastrozole | Arimidex | anastrazole

Standard CAS: 120511-73-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
120511-73-1
Multi CAS
Yes
Molecular Formula
C17H19N5
Molecular Weight
293.400000
Exact Mass
293.164046
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N
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
InChIKey
YBBLVLTVTVSKRW-UHFFFAOYSA-N
Synonyms
anastrozole Arimidex anastrazole Anastrozol ZD1033

Physical Properties

Melting Point
81-82 °C 130.14 °C
Physical Description
Solid
Appearance
Crystals from ethyl acetate/cyclohexane Off-white powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.41
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
82.84
TPSA
78.29

LogP / Solubility

WLOGP
2.93
MLOGP
2.59
XLogP3
2.1
Consensus LogP
2.54
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (38.7%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral] H351 (41.3%): Suspected of causing cancer [Warning Carcinogenicity] H360 (92%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P264, P270, P280, P301+P316, P301+P317, P318, P321, P330, P405, and P501

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