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CAS 30611-20-2 4-PENTANOYL-BENZONITRILE molecular structure lightbox
CAS RN: 30611-20-2

4-PENTANOYL-BENZONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250123 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS30611-20-2
  • Purity/Analytical Methods: >99.0%
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30611-20-2 / 4-pentanoylbenzonitrile

Standard CAS: 30611-20-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
30611-20-2
Multi CAS
No
Molecular Formula
C12H13NO
Molecular Weight
187.240000
Exact Mass
187.099714
InChI
InChI=1S/C12H13NO/c1-2-3-4-12(14)11-7-5-10(9-13)6-8-11/h5-8H,2-4H2,1H3
InChIKey
SNDVNNGWNNDYHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
55.01
TPSA
40.86

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
2.6
Consensus LogP
2.7
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-1.78

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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