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CAS 4435-14-7 2-Cyclohexylacetonitrile molecular structure lightbox
CAS RN: 4435-14-7

2-Cyclohexylacetonitrile

  • Product code: SSC-152336
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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: 5g
  • Available purity: ＞97%
  • 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 4435-14-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

4435-14-7 / 2-cyclohexylacetonitrile

Standard CAS: 4435-14-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4435-14-7
Multi CAS
No
Molecular Formula
C8H13N
Molecular Weight
123.200000
Exact Mass
123.104799
InChI
InChI=1S/C8H13N/c9-7-6-8-4-2-1-3-5-8/h8H,1-6H2
InChIKey
MXFPACNADGXIQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.8
TPSA
23.79

LogP / Solubility

WLOGP
2.48
MLOGP
2.17
XLogP3
2.7
Consensus LogP
2.45
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-1.71

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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