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CAS 1385694-76-7 Methyl 1-(2-Chlorophenyl)-4-oxocyclohexanecarboxylate molecular structure lightbox
CAS RN: 1385694-76-7

Methyl 1-(2-Chlorophenyl)-4-oxocyclohexanecarboxylate

  • Product code: SSC-048568
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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 1385694-76-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1385694-76-7 / methyl 1-(2-chlorophenyl)-4-oxocyclohexane-1-carboxylate

Standard CAS: 1385694-76-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385694-76-7
Multi CAS
No
Molecular Formula
C14H15ClO3
Molecular Weight
266.720000
Exact Mass
266.070972
SMILES
COC(=O)C1(CCC(=O)CC1)C2=CC=CC=C2Cl
InChI
InChI=1S/C14H15ClO3/c1-18-13(17)14(8-6-10(16)7-9-14)11-4-2-3-5-12(11)15/h2-5H,6-9H2,1H3
InChIKey
IZNSGUGIYCNZOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
68.62
TPSA
43.37

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
2.4
Consensus LogP
2.61
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

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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