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CAS 2441-97-6 3-Chlorocyclohexene molecular structure lightbox
CAS RN: 2441-97-6

3-Chlorocyclohexene

  • Product code: SSC-118806
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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: ≥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 2441-97-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

2441-97-6 / 3-chlorocyclohexene

Standard CAS: 2441-97-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2441-97-6
Multi CAS
No
Molecular Formula
C6H9Cl
Molecular Weight
116.590000
Exact Mass
116.039278
SMILES
C1CC=CC(C1)Cl
InChI
InChI=1S/C6H9Cl/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2
InChIKey
LNGQLHZIYFQUIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.67
Molar refractivity
32.63
TPSA
0.0000

LogP / Solubility

WLOGP
2.33
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
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)
-1.77

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
2

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