2-[(3-hydroxybutyl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 49482
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(C(=O)O)c(nccc1)NCCC(O)C
• Canonical SMILES: CC(CCNc1ncccc1C(=O)O)O
• InChI: InChI=1S/C10H14N2O3/c1-7(13)4-6-12-9-8(10(14)15)3-2-5-11-9/h2-3,5,7,13H,4,6H2,1H3,(H,11,12)(H,14,15)
• InChIKey: IGCXDFLDNALDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-hydroxybutyl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(3-hydroxybutyl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(3-Hydroxybutyl)amino]nicotinic acid

Database IDs

• MDL Number: MFCD13562486
• PubChem SID: 162054245
• PubChem CID: 53408820

CALCULATED PROPERTIES

• Acid pKa: 2.5077481
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7590566
• LogD (pH = 7.4): -1.4551957
• Log P: -0.7424105
• Molar Refractivity: 57.2411 cm^3
• Polarizability: 20.935059 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