2-(tert-butylamino)pyridine-3-carboxylic acid

• ChemBase ID: 49405
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(c(C(=O)O)cccn1)NC(C)(C)C
• Canonical SMILES: OC(=O)c1cccnc1NC(C)(C)C
• InChI: InChI=1S/C10H14N2O2/c1-10(2,3)12-8-7(9(13)14)5-4-6-11-8/h4-6H,1-3H3,(H,11,12)(H,13,14)
• InChIKey: RGZQIUDTUICWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(tert-butylamino)pyridine-3-carboxylic acid
• Synonyms: 2-(tert-Butylamino)nicotinic acid

Database IDs

• CAS Number: 460044-25-1
• MDL Number: MFCD03119363
• PubChem SID: 162054168
• PubChem CID: 14739440

CALCULATED PROPERTIES

• Acid pKa: 2.4865828
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.51044524
• LogD (pH = 7.4): -0.22496258
• Log P: 0.52914685
• Molar Refractivity: 55.4702 cm^3
• Polarizability: 20.277372 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