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CAS 1240620-56-7 4-OXO-1-(4-PYRIDINYL)CYCLOHEXANECARBONITRILE molecular structure lightbox
CAS RN: 1240620-56-7

4-OXO-1-(4-PYRIDINYL)CYCLOHEXANECARBONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250513 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1240620-56-7
  • Purity/Analytical Methods: >99.0%
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1240620-56-7 / 4-oxo-1-pyridin-4-ylcyclohexane-1-carbonitrile

Standard CAS: 1240620-56-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1240620-56-7
Multi CAS
No
Molecular Formula
C12H12N2O
Molecular Weight
200.240000
Exact Mass
200.094963
SMILES
C1CC(CCC1=O)(C#N)C2=CC=NC=C2
InChI
InChI=1S/C12H12N2O/c13-9-12(5-1-11(15)2-6-12)10-3-7-14-8-4-10/h3-4,7-8H,1-2,5-6H2
InChIKey
LLQHEIIYYFSOMF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
55
TPSA
53.75

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
0.5
Consensus LogP
1.41
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.53

Drug-likeness / Medicinal Chemistry

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

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