5-(pyrrolidin-1-yl)pyridine-2-carboxylic acid

• ChemBase ID: 77758
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: N1(c2cnc(cc2)C(=O)O)CCCC1
• Canonical SMILES: OC(=O)c1ccc(cn1)N1CCCC1
• InChI: InChI=1S/C10H12N2O2/c13-10(14)9-4-3-8(7-11-9)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,13,14)
• InChIKey: ACLFTMQROMOTLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyrrolidin-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(pyrrolidin-1-yl)pyridine-2-carboxylic acid
• Synonyms: 5-pyrrolidin-1-ylpyridine-2-carboxylic acid; 5-(Pyrrolidin-1-yl)pyridine-2-carboxylic acid 95%

Database IDs

• CAS Number: 950603-19-7
• MDL Number: MFCD09879903
• PubChem SID: 162042627
• PubChem CID: 24229530

CALCULATED PROPERTIES

• Acid pKa: 1.3956947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32472855
• LogD (pH = 7.4): -1.705894
• Log P: -0.09680647
• Molar Refractivity: 52.7549 cm^3
• Polarizability: 19.563255 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193.5-197°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%