2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 49611
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: C(=O)(c1cc(NC(CO)(C)C)ncc1)O
• Canonical SMILES: OCC(Nc1nccc(c1)C(=O)O)(C)C
• InChI: InChI=1S/C10H14N2O3/c1-10(2,6-13)12-8-5-7(9(14)15)3-4-11-8/h3-5,13H,6H2,1-2H3,(H,11,12)(H,14,15)
• InChIKey: HTWIEHSFVPLZEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-[(2-Hydroxy-1,1-dimethylethyl)amino]-isonicotinic acid

Database IDs

• MDL Number: MFCD13562575
• PubChem SID: 162054374
• PubChem CID: 53408812

CALCULATED PROPERTIES

• Acid pKa: 0.88859653
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2158755
• LogD (pH = 7.4): -1.5459763
• Log P: -1.2094201
• Molar Refractivity: 57.0139 cm^3
• Polarizability: 20.933956 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