CAS RN: 20320-43-8
2-(PYRROLIDIN-1-YLCARBONYL)BENZOIC 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.20250416 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS20320-43-8
- Purity/Analytical Methods: >99.0%
20320-43-8 / 2-(pyrrolidine-1-carbonyl)benzoic acid
Basic Information
CAS
20320-43-8
Multi CAS
No
Molecular Formula
C12H13NO3
Molecular Weight
219.240000
Exact Mass
219.089543
SMILES
C1CCN(C1)C(=O)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C12H13NO3/c14-11(13-7-3-4-8-13)9-5-1-2-6-10(9)12(15)16/h1-2,5-6H,3-4,7-8H2,(H,15,16)
InChIKey
QCEUWPGTKKABMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.54
TPSA
57.61
LogP / Solubility
WLOGP
1.62
MLOGP
1.43
XLogP3
1.2
Consensus LogP
1.42
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
Class (SILICOS-IT)
Moderately 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)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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