2-[(3-hydroxypropyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 49533
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: C(=O)(c1cc(ncc1)NCCCO)O
• Canonical SMILES: OCCCNc1nccc(c1)C(=O)O
• InChI: InChI=1S/C9H12N2O3/c12-5-1-3-10-8-6-7(9(13)14)2-4-11-8/h2,4,6,12H,1,3,5H2,(H,10,11)(H,13,14)
• InChIKey: FWYOTGNTHMHGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-hydroxypropyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(3-hydroxypropyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[(3-Hydroxypropyl)amino]isonicotinic acid

Database IDs

• MDL Number: MFCD13562524
• PubChem SID: 162054296
• PubChem CID: 53408821

CALCULATED PROPERTIES

• Acid pKa: 0.88582015
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8558487
• LogD (pH = 7.4): -2.1451504
• Log P: -1.8504652
• Molar Refractivity: 52.8223 cm^3
• Polarizability: 19.107164 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false