![CAS 251097-16-2 1-[(4-BROMOPHENYL)SULFONYL]PYRROLIDINE-2-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB4708456.gif)
CAS RN: 251097-16-2
1-[(4-BROMOPHENYL)SULFONYL]PYRROLIDINE-2-CARBOXYLIC ACID
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.20250719 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS251097-16-2
- Purity/Analytical Methods: >99.0%
251097-16-2 / (2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
Basic Information
CAS
251097-16-2
Multi CAS
No
Molecular Formula
C11H12BrNO4S
Molecular Weight
334.190000
Exact Mass
332.967040
SMILES
C1C[C@H](N(C1)S(=O)(=O)C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C11H12BrNO4S/c12-8-3-5-9(6-4-8)18(16,17)13-7-1-2-10(13)11(14)15/h3-6,10H,1-2,7H2,(H,14,15)
InChIKey
ORZCOQODYMJAIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.69
TPSA
74.68
LogP / Solubility
WLOGP
1.69
MLOGP
1.5
XLogP3
1.9
Consensus LogP
1.7
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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