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CAS 5682-83-7 2-Benzylidenecyclohexanone molecular structure lightbox
CAS RN: 5682-83-7

2-Benzylidenecyclohexanone

  • Product code: SSC-164835
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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 5682-83-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

5682-83-7 / 2-benzylidenecyclohexan-1-one

Standard CAS: 5682-83-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5682-83-7
Multi CAS
Yes
Molecular Formula
C13H14O
Molecular Weight
186.250000
Exact Mass
186.104465
InChI
InChI=1S/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2
InChIKey
VCDPHYIZVFJQCD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.31
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.89
TPSA
17.07

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
3
Consensus LogP
3.01
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-1.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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