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

• ChemBase ID: 49379
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(C(=O)O)c(nccc1)NCCO
• Canonical SMILES: OCCNc1ncccc1C(=O)O
• InChI: InChI=1S/C8H10N2O3/c11-5-4-10-7-6(8(12)13)2-1-3-9-7/h1-3,11H,4-5H2,(H,9,10)(H,12,13)
• InChIKey: FTLDWPXYMRSICF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562419
• PubChem SID: 162054142
• PubChem CID: 53408817

CALCULATED PROPERTIES

• Acid pKa: 2.498805
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.234925
• LogD (pH = 7.4): -1.9463916
• Log P: -1.2175038
• Molar Refractivity: 47.9569 cm^3
• Polarizability: 17.2842 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false