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CAS 56475-13-9 2-CHLOROCYCLOHEX-1-ENE-1-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 56475-13-9

2-CHLOROCYCLOHEX-1-ENE-1-CARBOXYLIC ACID

  • Product code: SSC-164435
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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
  • 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 56475-13-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

56475-13-9 / 2-chlorocyclohexene-1-carboxylic acid

Standard CAS: 56475-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56475-13-9
Multi CAS
No
Molecular Formula
C7H9CLO2
Molecular Weight
160.600000
Exact Mass
160.029107
InChI
InChI=1S/C7H9ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H2,(H,9,10)
InChIKey
ZODRKAXSGHOHFF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.98
TPSA
37.3

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
1.9
Consensus LogP
1.97
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.18

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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