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CAS 5203-15-6 4-(2-Methylpropoxy)benzonitrile molecular structure lightbox
CAS RN: 5203-15-6

4-(2-Methylpropoxy)benzonitrile

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260319 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20260116 10g Out of stock Inquiry
Batchno.20250825 1g In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250218 250mg In stock Shanghai, Wuhan, Chengdu Inquiry
Batchno.20260202 5g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS5203-15-6
  • Purity/Analytical Methods: >99.0%
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5203-15-6 / 4-(2-methylpropoxy)benzonitrile

Standard CAS: 5203-15-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5203-15-6
Multi CAS
No
Molecular Formula
C11H13NO
Molecular Weight
175.230000
Exact Mass
175.099714
InChI
InChI=1S/C11H13NO/c1-9(2)8-13-11-5-3-10(7-12)4-6-11/h3-6,9H,8H2,1-2H3
InChIKey
QWMUMFXFUCDJJI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
51.49
TPSA
33.02

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.9
Consensus LogP
2.59
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly 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)
-1.95

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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