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

• ChemBase ID: 17218
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: c1(N2CCCC2)cc(ccn1)C(=O)O
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCCC1
• InChI: InChI=1S/C10H12N2O2/c13-10(14)8-3-4-11-9(7-8)12-5-1-2-6-12/h3-4,7H,1-2,5-6H2,(H,13,14)
• InChIKey: PQLHQGBNMJTAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyridine-4-carboxylic acid
• Synonyms: 2-pyrrolidin-1-ylisonicotinic acid; 2-pyrrolidin-1-ylisonicotinic acid, 1.5 hydrate; 2-Pyrrolidin-1-yl-isonicotinic acid; 2-(pyrrolidin-1-yl)isonicotinic acid

Database IDs

• CAS Number: 98088-04-1
• MDL Number: MFCD04115212; MFCD08690285
• PubChem SID: 160980525
• PubChem CID: 6484236

CALCULATED PROPERTIES

• Acid pKa: 0.89176226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17735448
• LogD (pH = 7.4): -0.5665857
• Log P: -0.16913742
• Molar Refractivity: 53.4404 cm^3
• Polarizability: 19.558167 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 98%