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

• ChemBase ID: 42195
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(ncc(C(=O)O)cc1)N1CCCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC1
• InChI: InChI=1S/C10H12N2O2/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)
• InChIKey: LURIZRKTAXJRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 210963-95-4
• MDL Number: MFCD03791234
• PubChem SID: 162046958
• PubChem CID: 738055

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

• Melting Point: 259 - 261 °C; 259-261°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%