2-[(2-methylpropyl)amino]pyridine-4-carboxylic acid

• ChemBase ID: 49455
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1cc(ncc1)NCC(C)C)O
• Canonical SMILES: CC(CNc1nccc(c1)C(=O)O)C
• InChI: InChI=1S/C10H14N2O2/c1-7(2)6-12-9-5-8(10(13)14)3-4-11-9/h3-5,7H,6H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: VFDQHMAPBJAVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylpropyl)amino]pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-[(2-methylpropyl)amino]pyridine-4-carboxylic acid
• Synonyms: 2-(Isobutylamino)isonicotinic acid

Database IDs

• CAS Number: 1019388-25-0
• MDL Number: MFCD11132009
• PubChem SID: 162054218
• PubChem CID: 28400039

CALCULATED PROPERTIES

• Acid pKa: 0.88588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.01865074
• LogD (pH = 7.4): -0.2714787
• Log P: 0.024054844
• Molar Refractivity: 55.4088 cm^3
• Polarizability: 20.276682 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false