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CAS 65619-28-5 4-CYANO-4-(4-BROMOPHENYL)CYCLOHEXANONE molecular structure lightbox
CAS RN: 65619-28-5

4-CYANO-4-(4-BROMOPHENYL)CYCLOHEXANONE

  • Product code: SSC-175257
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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: 0.1g, 0.25g, 1g
  • 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 65619-28-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Shenzhen Inquiry
0.25g ≥97% 0 Out of Stock Shenzhen Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

65619-28-5 / 1-(4-bromophenyl)-4-oxocyclohexane-1-carbonitrile

Standard CAS: 65619-28-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
65619-28-5
Multi CAS
No
Molecular Formula
BC13H12ORn
Molecular Weight
278.140000
Exact Mass
277.010230
InChI
InChI=1S/C13H12BrNO/c14-11-3-1-10(2-4-11)13(9-15)7-5-12(16)6-8-13/h1-4H,5-8H2
InChIKey
KTUMOHADVSXZNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
64.91
TPSA
40.86

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
2.3
Consensus LogP
2.87
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

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

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