CAS RN: 1385694-45-0
1-(3-Bromo-4-fluorophenyl)-4-oxocyclohexanecarboxylic Acid
- Product code: SSC-048540
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
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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1385694-45-0 / 1-(3-bromo-4-fluorophenyl)-4-oxocyclohexane-1-carboxylic acid
Basic Information
CAS
1385694-45-0
Multi CAS
No
Molecular Formula
C13H12BrFO3
Molecular Weight
315.130000
Exact Mass
313.995380
SMILES
C1CC(CCC1=O)(C2=CC(=C(C=C2)F)Br)C(=O)O
InChI
InChI=1S/C13H12BrFO3/c14-10-7-8(1-2-11(10)15)13(12(17)18)5-3-9(16)4-6-13/h1-2,7H,3-6H2,(H,17,18)
InChIKey
RJFMYUWHXLZDOQ-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
66.89
TPSA
54.37
LogP / Solubility
WLOGP
3.05
MLOGP
2.7
XLogP3
2.2
Consensus LogP
2.65
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
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)
-2.47
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)
