2-(pyrrolidin-1-yl)pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 249266
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1(c(C(=O)O)cccn1)N1CCCC1.Cl
• Canonical SMILES: OC(=O)c1cccnc1N1CCCC1.Cl
• InChI: InChI=1S/C10H12N2O2.ClH/c13-10(14)8-4-3-5-11-9(8)12-6-1-2-7-12;/h3-5H,1-2,6-7H2,(H,13,14);1H
• InChIKey: WDUSVOHPNZGZSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyridine-3-carboxylic acid hydrochloride
• Synonyms: 2-pyrrolidin-1-ylnicotinic acid hydrochloride

Database IDs

• MDL Number: MFCD06682712
• PubChem SID: 164305176
• PubChem CID: 16248023

CALCULATED PROPERTIES

• Acid pKa: 2.4452739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1460173
• LogD (pH = 7.4): -0.9762841
• Log P: -0.12128562
• Molar Refractivity: 53.4404 cm^3
• Polarizability: 19.559063 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.148

Product Information

• Purity: 95%
• Salt Data: HCl