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

• ChemBase ID: 249671
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: N1(c2cc(C(=O)O)ncc2)CCCC1.Cl
• Canonical SMILES: OC(=O)c1nccc(c1)N1CCCC1.Cl
• InChI: InChI=1S/C10H12N2O2.ClH/c13-10(14)9-7-8(3-4-11-9)12-5-1-2-6-12;/h3-4,7H,1-2,5-6H2,(H,13,14);1H
• InChIKey: IDRLKWDBGJVPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-1-yl)pyridine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-1-yl)pyridine-2-carboxylic acid hydrochloride
• Synonyms: 4-pyrrolidin-1-ylpyridine-2-carboxylic acid hydrochloride

Database IDs

• CAS Number: 66933-69-5
• MDL Number: MFCD08447185
• PubChem SID: 164305581
• PubChem CID: 43810446

CALCULATED PROPERTIES

• Acid pKa: 2.1924198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36710495
• LogD (pH = 7.4): -0.3831618
• Log P: -0.367653
• Molar Refractivity: 52.7549 cm^3
• Polarizability: 19.559612 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 2.568

Product Information

• Purity: 95%
• Salt Data: HCl