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CAS 200214-25-1 2-(3-Methoxy-5-Methylphenyl)acetonitrile molecular structure lightbox
CAS RN: 200214-25-1

2-(3-Methoxy-5-Methylphenyl)acetonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251002 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS200214-25-1
  • Purity/Analytical Methods: >99.0%
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200214-25-1 / 2-(3-methoxy-5-methylphenyl)acetonitrile

Standard CAS: 200214-25-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
200214-25-1
Multi CAS
No
Molecular Formula
C10H11NO
Molecular Weight
161.200000
Exact Mass
161.084064
SMILES
CC1=CC(=CC(=C1)OC)CC#N
InChI
InChI=1S/C10H11NO/c1-8-5-9(3-4-11)7-10(6-8)12-2/h5-7H,3H2,1-2H3
InChIKey
WVFKOKMJDKFCAR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
47.05
TPSA
33.02

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
1.9
Consensus LogP
1.93
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

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

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