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CAS 1644566-39-1 Letrozole Diacid Impurity molecular structure lightbox
CAS RN: 1644566-39-1

Letrozole Diacid Impurity

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  • Product code: LINL887124
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1644566-39-1 / 4-[(4-carboxyphenyl)-(1,2,4-triazol-1-yl)methyl]benzoic acid

Standard CAS: 1644566-39-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1644566-39-1
Multi CAS
No
Molecular Formula
C17H13N3O4
Molecular Weight
323.300000
Exact Mass
323.090606
SMILES
C1=CC(=CC=C1C(C2=CC=C(C=C2)C(=O)O)N3C=NC=N3)C(=O)O
InChI
InChI=1S/C17H13N3O4/c21-16(22)13-5-1-11(2-6-13)15(20-10-18-9-19-20)12-3-7-14(8-4-12)17(23)24/h1-10,15H,(H,21,22)(H,23,24)
InChIKey
OMYQMDBEDMTHOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
84.07
TPSA
105.31

LogP / Solubility

WLOGP
2.31
MLOGP
2.05
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

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)
Health Hazard
Signal
Warning
GHS Hazard Statements
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H362 (100%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P263, P264, P270, P280, P318, P319, P405, and P501

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