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CAS 1381927-59-8 3-((2S)PYRROLIDIN-2-YL)BENZOIC ACID HYDROCHLORIDE molecular structure lightbox
CAS RN: 1381927-59-8

3-((2S)PYRROLIDIN-2-YL)BENZOIC ACID HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250526 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1381927-59-8
  • Purity/Analytical Methods: >99.0%
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1381927-59-8 / 3-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride

Standard CAS: 1381927-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1381927-59-8
Multi CAS
No
Molecular Formula
C11H14ClNO2
Molecular Weight
227.690000
Exact Mass
227.071306
SMILES
C1C[C@H](NC1)C2=CC(=CC=C2)C(=O)O.Cl
InChI
InChI=1S/C11H13NO2.ClH/c13-11(14)9-4-1-3-8(7-9)10-5-2-6-12-10;/h1,3-4,7,10,12H,2,5-6H2,(H,13,14);1H/t10-;/m0./s1
InChIKey
PVVCFTFXCAGXRM-PPHPATTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.63
TPSA
49.33

LogP / Solubility

WLOGP
2.23
MLOGP
1.97
XLogP3
2.23
Consensus LogP
2.14
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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