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CAS 6974-49-8 2-phenyl-2-p-tolylacetonitrile molecular structure lightbox
CAS RN: 6974-49-8

2-phenyl-2-p-tolylacetonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250910 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS6974-49-8
  • Purity/Analytical Methods: >99.0%
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6974-49-8 / 2-(4-methylphenyl)-2-phenylacetonitrile

Standard CAS: 6974-49-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6974-49-8
Multi CAS
Yes
Molecular Formula
C15H13N
Molecular Weight
207.270000
Exact Mass
207.104799
InChI
InChI=1S/C15H13N/c1-12-7-9-14(10-8-12)15(11-16)13-5-3-2-4-6-13/h2-10,15H,1H3
InChIKey
UQHKVXGCTXUYFU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
65.08
TPSA
23.79

LogP / Solubility

WLOGP
3.65
MLOGP
3.21
XLogP3
3.7
Consensus LogP
3.52
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
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)
-1.39

Drug-likeness / Medicinal Chemistry

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

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