4-{[(tert-butoxy)carbonyl]amino}-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 807184
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: OC(=O)c1c(cc(nc1)C)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cc(C)ncc1C(=O)O
• InChI: InChI=1S/C12H16N2O4/c1-7-5-9(8(6-13-7)10(15)16)14-11(17)18-12(2,3)4/h5-6H,1-4H3,(H,15,16)(H,13,14,17)
• InChIKey: ISCUDGNLNVBFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-6-methylpyridine-3-carboxylic acid
• Synonyms: 4-TERT-BUTOXYCARBONYLAMINO-6-METHYL-NICOTINIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.163634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28309503
• LogD (pH = 7.4): -1.6144849
• Log P: -0.07247685
• Molar Refractivity: 66.041 cm^3
• Polarizability: 24.699816 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%