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

• ChemBase ID: 268669
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1(ncc(C(=O)O)cc1)N1CCCC1.Cl
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC1.Cl
• InChI: InChI=1S/C10H12N2O2.ClH/c13-10(14)8-3-4-9(11-7-8)12-5-1-2-6-12;/h3-4,7H,1-2,5-6H2,(H,13,14);1H
• InChIKey: QMLIMAWRZRNWDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid hydrochloride
• Synonyms: 6-(pyrrolidin-1-yl)pyridine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD16817420
• PubChem SID: 164324579
• PubChem CID: 50988786

CALCULATED PROPERTIES

• Acid pKa: 1.9780576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19445522
• LogD (pH = 7.4): -1.1490139
• Log P: -0.14039426
• Molar Refractivity: 53.4404 cm^3
• Polarizability: 19.557268 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.628

Product Information

• Purity: 95%