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CAS 154493-59-1 4-(4-Cyanophenyl)benzyl alcohol molecular structure lightbox
CAS RN: 154493-59-1

4-(4-Cyanophenyl)benzyl alcohol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250805 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS154493-59-1
  • Purity/Analytical Methods: >99.0%
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154493-59-1 / 4-[4-(hydroxymethyl)phenyl]benzonitrile

Standard CAS: 154493-59-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
154493-59-1
Multi CAS
No
Molecular Formula
C14H11NO
Molecular Weight
209.240000
Exact Mass
209.084064
SMILES
C1=CC(=CC=C1CO)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C14H11NO/c15-9-11-1-5-13(6-2-11)14-7-3-12(10-16)4-8-14/h1-8,16H,10H2
InChIKey
WDMHWDWTHUDKGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
62.52
TPSA
44.02

LogP / Solubility

WLOGP
2.72
MLOGP
2.39
XLogP3
2.4
Consensus LogP
2.5
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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