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CAS 20498-65-1 1-(3-Chlorophenyl)-2-phenylethan-1-ol molecular structure lightbox
CAS RN: 20498-65-1

1-(3-Chlorophenyl)-2-phenylethan-1-ol

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3 package records0 with current stock1 grade group
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Batchno.20250110 100mg Out of stock Inquiry
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  • Product code: starshine_CAS20498-65-1
  • Purity/Analytical Methods: >99.0%
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20498-65-1 / 1-(3-chlorophenyl)-2-phenylethanol

Standard CAS: 20498-65-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20498-65-1
Multi CAS
No
Molecular Formula
C14H13ClO
Molecular Weight
232.700000
Exact Mass
232.065493
SMILES
C1=CC=C(C=C1)CC(C2=CC(=CC=C2)Cl)O
InChI
InChI=1S/C14H13ClO/c15-13-8-4-7-12(10-13)14(16)9-11-5-2-1-3-6-11/h1-8,10,14,16H,9H2
InChIKey
BLTASTNTJCYLHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
66.56
TPSA
20.23

LogP / Solubility

WLOGP
3.62
MLOGP
3.19
XLogP3
3.7
Consensus LogP
3.5
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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