CAS RN: 791594-13-3
CYCLOPENTANECARBOXYLIC ACID, 2-(4-BROMOBENZOYL)-, (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.20250926 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS791594-13-3
- Purity/Analytical Methods: >99.0%
791594-13-3 / 2-(4-bromobenzoyl)cyclopentane-1-carboxylic acid
Basic Information
CAS
791594-13-3
Multi CAS
Yes
Molecular Formula
C13H13BRO3
Molecular Weight
297.140000
Exact Mass
296.004810
InChI
InChI=1S/C13H13BrO3/c14-9-6-4-8(5-7-9)12(15)10-2-1-3-11(10)13(16)17/h4-7,10-11H,1-3H2,(H,16,17)
InChIKey
BVTWSRUFFHBCHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
66.94
TPSA
54.37
LogP / Solubility
WLOGP
3.13
MLOGP
2.77
XLogP3
2.8
Consensus LogP
2.9
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
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)
-2.31
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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