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CAS 1385694-74-5 1-(2-Bromo-5-chlorophenyl)-4-oxocyclohexanecarboxylic Acid molecular structure lightbox
CAS RN: 1385694-74-5

1-(2-Bromo-5-chlorophenyl)-4-oxocyclohexanecarboxylic Acid

  • Product code: SSC-048566
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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 1385694-74-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1385694-74-5 / 1-(2-bromo-5-chlorophenyl)-4-oxocyclohexane-1-carboxylic acid

Standard CAS: 1385694-74-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385694-74-5
Multi CAS
No
Molecular Formula
C13H12BrClO3
Molecular Weight
331.590000
Exact Mass
329.965830
SMILES
C1CC(CCC1=O)(C2=C(C=CC(=C2)Cl)Br)C(=O)O
InChI
InChI=1S/C13H12BrClO3/c14-11-2-1-8(15)7-10(11)13(12(17)18)5-3-9(16)4-6-13/h1-2,7H,3-6H2,(H,17,18)
InChIKey
LSAVMDAFHZLHGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.94
TPSA
54.37

LogP / Solubility

WLOGP
3.57
MLOGP
3.16
XLogP3
2.7
Consensus LogP
3.14
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

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

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