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CAS 864718-38-7 2-[(4-formylphenoxy)methyl]benzonitrile molecular structure lightbox
CAS RN: 864718-38-7

2-[(4-formylphenoxy)methyl]benzonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250413 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS864718-38-7
  • Purity/Analytical Methods: >99.0%
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864718-38-7 / 2-[(4-formylphenoxy)methyl]benzonitrile

Standard CAS: 864718-38-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
864718-38-7
Multi CAS
No
Molecular Formula
C15H11NO2
Molecular Weight
237.250000
Exact Mass
237.078979
InChI
InChI=1S/C15H11NO2/c16-9-13-3-1-2-4-14(13)11-18-15-7-5-12(10-17)6-8-15/h1-8,10H,11H2
InChIKey
LKQUWXAECCEVJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
67.32
TPSA
50.09

LogP / Solubility

WLOGP
2.95
MLOGP
2.6
XLogP3
2.6
Consensus LogP
2.72
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
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)
-2.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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