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CAS 1385694-52-9 ETHYL 1-(2-CHLOROPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE molecular structure lightbox
CAS RN: 1385694-52-9

ETHYL 1-(2-CHLOROPHENYL)-4-OXOCYCLOHEXANECARBOXYLATE

  • Product code: SSC-048547
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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 1385694-52-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1385694-52-9 / ethyl 1-(2-chlorophenyl)-4-oxocyclohexane-1-carboxylate

Standard CAS: 1385694-52-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385694-52-9
Multi CAS
No
Molecular Formula
C15H17ClO3
Molecular Weight
280.740000
Exact Mass
280.086622
SMILES
CCOC(=O)C1(CCC(=O)CC1)C2=CC=CC=C2Cl
InChI
InChI=1S/C15H17ClO3/c1-2-19-14(18)15(9-7-11(17)8-10-15)12-5-3-4-6-13(12)16/h3-6H,2,7-10H2,1H3
InChIKey
DUYCIWQLRVHHIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
73.24
TPSA
43.37

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
2.7
Consensus LogP
2.96
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
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)
-2.1

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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