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CAS 169198-72-5 2-(2′-Hydroxy-4′-benzoyloxyphenyl)-5-chlorobenzotriazole molecular structure lightbox
CAS RN: 169198-72-5

2-(2′-Hydroxy-4′-benzoyloxyphenyl)-5-chlorobenzotriazole

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  • Product code: starshine_CAS169198-72-5
  • Purity/Analytical Methods: >99.0%
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169198-72-5 / [4-(5-chlorobenzotriazol-2-yl)-3-hydroxyphenyl] benzoate

Standard CAS: 169198-72-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
169198-72-5
Multi CAS
No
Molecular Formula
C19H12ClN3O3
Molecular Weight
365.800000
Exact Mass
365.056719
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)N3N=C4C=CC(=CC4=N3)Cl)O
InChI
InChI=1S/C19H12ClN3O3/c20-13-6-8-15-16(10-13)22-23(21-15)17-9-7-14(11-18(17)24)26-19(25)12-4-2-1-3-5-12/h1-11,24H
InChIKey
HWSDZRBDEVTBSM-UHFFFAOYSA-N

Physical Properties

Physical Description
Dry Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
21
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
96.94
TPSA
77.24

LogP / Solubility

WLOGP
4
MLOGP
3.54
XLogP3
5
Consensus LogP
4.18
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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