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CAS 204067-32-3 1-(Pyridin-2-yl)cyclohexanecarbonitrile molecular structure lightbox
CAS RN: 204067-32-3

1-(Pyridin-2-yl)cyclohexanecarbonitrile

  • Product code: SSC-096014
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 204067-32-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

204067-32-3 / 1-pyridin-2-ylcyclohexane-1-carbonitrile

Standard CAS: 204067-32-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204067-32-3
Multi CAS
No
Molecular Formula
C12H14N2
Molecular Weight
186.250000
Exact Mass
186.115698
SMILES
C1CCC(CC1)(C#N)C2=CC=CC=N2
InChI
InChI=1S/C12H14N2/c13-10-12(7-3-1-4-8-12)11-6-2-5-9-14-11/h2,5-6,9H,1,3-4,7-8H2
InChIKey
JJBRLQGIVCSMJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
54.61
TPSA
36.68

LogP / Solubility

WLOGP
2.81
MLOGP
2.47
XLogP3
2.5
Consensus LogP
2.59
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-1.86

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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