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CAS 626603-27-8 1-(4-broMophenyl)cyclohexanecarbonitrile molecular structure lightbox
CAS RN: 626603-27-8

1-(4-broMophenyl)cyclohexanecarbonitrile

  • Product code: SSC-171934
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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 626603-27-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

626603-27-8 / 1-(4-bromophenyl)cyclohexane-1-carbonitrile

Standard CAS: 626603-27-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
626603-27-8
Multi CAS
No
Molecular Formula
BC13H14Rn
Molecular Weight
264.160000
Exact Mass
263.030960
InChI
InChI=1S/C13H14BrN/c14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2
InChIKey
FQJKOWLQDAJQIW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
64.52
TPSA
23.79

LogP / Solubility

WLOGP
4.17
MLOGP
3.68
XLogP3
4.2
Consensus LogP
4.02
Log S (ESOL)
-4.34
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37

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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