2-(tert-butylamino)pyridine-4-carboxylic acid

• ChemBase ID: 49404
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: C(=O)(c1cc(NC(C)(C)C)ncc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)NC(C)(C)C
• InChI: InChI=1S/C10H14N2O2/c1-10(2,3)12-8-6-7(9(13)14)4-5-11-8/h4-6H,1-3H3,(H,11,12)(H,13,14)
• InChIKey: UJQVMCGFDOWHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(tert-butylamino)pyridine-4-carboxylic acid
• Synonyms: 2-(tert-Butylamino)isonicotinic acid

Database IDs

• MDL Number: MFCD11131973
• PubChem SID: 162054167
• PubChem CID: 28399977

CALCULATED PROPERTIES

• Acid pKa: 0.8877013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16989665
• LogD (pH = 7.4): -0.4867529
• Log P: -0.16380128
• Molar Refractivity: 55.4702 cm^3
• Polarizability: 20.276503 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false