CAS RN: 791594-14-4
CYCLOPENTANECARBOXYLIC ACID, 2-(4-BROMOBENZOYL)-, METHYL ESTER, (1R,2R)-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250624 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS791594-14-4
- Purity/Analytical Methods: >99.0%
791594-14-4 / methyl 2-(4-bromobenzoyl)cyclopentane-1-carboxylate
Basic Information
CAS
791594-14-4
Multi CAS
Yes
Molecular Formula
C14H15BRO3
Molecular Weight
311.170000
Exact Mass
310.020460
InChI
InChI=1S/C14H15BrO3/c1-18-14(17)12-4-2-3-11(12)13(16)9-5-7-10(15)8-6-9/h5-8,11-12H,2-4H2,1H3
InChIKey
XKJACWYQAFNKQK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
71.32
TPSA
43.37
LogP / Solubility
WLOGP
3.22
MLOGP
2.85
XLogP3
3.2
Consensus LogP
3.09
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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)
-2.33
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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