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CAS 1385694-53-0 1-(3-BROMOPHENYL)-4-OXOCYCLOHEXANECARBOXYLIC ACID molecular structure lightbox
CAS RN: 1385694-53-0

1-(3-BROMOPHENYL)-4-OXOCYCLOHEXANECARBOXYLIC ACID

  • Product code: SSC-048548
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 0.25g, 1g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1385694-53-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 4 In Stock Shenzhen Inquiry
0.25g ≥95% 3 In Stock Beijing Inquiry
1g ≥95% 3 In Stock Hong Kong Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1385694-53-0 / 1-(3-bromophenyl)-4-oxocyclohexane-1-carboxylic acid

Standard CAS: 1385694-53-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1385694-53-0
Multi CAS
No
Molecular Formula
C13H13BrO3
Molecular Weight
297.140000
Exact Mass
296.004810
SMILES
C1CC(CCC1=O)(C2=CC(=CC=C2)Br)C(=O)O
InChI
InChI=1S/C13H13BrO3/c14-10-3-1-2-9(8-10)13(12(16)17)6-4-11(15)5-7-13/h1-3,8H,4-7H2,(H,16,17)
InChIKey
UCHFVVKRPFIJHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.93
TPSA
54.37

LogP / Solubility

WLOGP
2.91
MLOGP
2.58
XLogP3
2.1
Consensus LogP
2.53
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.25
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)
-2.46

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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