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

• ChemBase ID: 75856
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: n1c(cccc1N1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCC1
• InChI: InChI=1S/C10H12N2O2/c13-10(14)8-4-3-5-9(11-8)12-6-1-2-7-12/h3-5H,1-2,6-7H2,(H,13,14)
• InChIKey: HXPHLYQBFPDHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)pyridine-2-carboxylic acid
• Synonyms: 6-pyrrolidin-1-ylpyridine-2-carboxylic acid; 6-(Pyrrolidin-1-yl)picolinic acid; 6-(Pyrrolidin-1-yl)pyridine-2-carboxylic acid 97%

Database IDs

• CAS Number: 450368-20-4
• MDL Number: MFCD09064946
• PubChem SID: 162040774
• PubChem CID: 23509740

CALCULATED PROPERTIES

• Acid pKa: 1.7274636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.13868932
• LogD (pH = 7.4): -0.6835172
• Log P: -0.123314075
• Molar Refractivity: 53.0684 cm^3
• Polarizability: 19.563814 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134.5-136°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%