2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxylic acid

• ChemBase ID: 49612
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(c(C(=O)O)cccn1)NC(CO)(C)C
• Canonical SMILES: OCC(Nc1ncccc1C(=O)O)(C)C
• InChI: InChI=1S/C10H14N2O3/c1-10(2,6-13)12-8-7(9(14)15)4-3-5-11-8/h3-5,13H,6H2,1-2H3,(H,11,12)(H,14,15)
• InChIKey: LVRAHEKTVFAZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(1-hydroxy-2-methylpropan-2-yl)amino]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-Hydroxy-1,1-dimethylethyl)amino]-nicotinic acid

Database IDs

• MDL Number: MFCD13562576
• PubChem SID: 162054375
• PubChem CID: 53408813

CALCULATED PROPERTIES

• Acid pKa: 2.476108
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.53569216
• LogD (pH = 7.4): -1.2893078
• Log P: -0.51595634
• Molar Refractivity: 57.0139 cm^3
• Polarizability: 20.934813 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