CAS RN: 1385694-47-2
1-(2-BROMOPHENYL)-4-OXOCYCLOHEXANECARBOXYLIC ACID
- Product code: SSC-048542
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1385694-47-2 / 1-(2-bromophenyl)-4-oxocyclohexane-1-carboxylic acid
Basic Information
CAS
1385694-47-2
Multi CAS
No
Molecular Formula
C13H13BrO3
Molecular Weight
297.140000
Exact Mass
296.004810
SMILES
C1CC(CCC1=O)(C2=CC=CC=C2Br)C(=O)O
InChI
InChI=1S/C13H13BrO3/c14-11-4-2-1-3-10(11)13(12(16)17)7-5-9(15)6-8-13/h1-4H,5-8H2,(H,16,17)
InChIKey
CBZHZVQFEHMTGW-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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![CAS 1385694-50-7 4-Oxo-1-[4-(trifluoromethyl)phenyl]cyclohexanecarboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1385694-50-7.gif)
