5-{[(tert-butoxy)carbonyl]amino}pyridine-3-carboxylic acid

• ChemBase ID: 180417
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1c(cc(cn1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cncc(c1)C(=O)O
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-8-4-7(9(14)15)5-12-6-8/h4-6H,1-3H3,(H,13,16)(H,14,15)
• InChIKey: KOKMNLWZMSIVQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]pyridine-3-carboxylic acid
• Synonyms: 5-tert-Butoxycarbonylamino-pyridine-3-carboxylic acid; 5-[(TERT-BUTOXYCARBONYL)AMINO]NICOTINIC ACID; 5-((tert-Butoxycarbonyl)amino)nicotinic acid

Database IDs

• CAS Number: 337904-92-4
• PubChem SID: 164236327
• PubChem CID: 22266154

CALCULATED PROPERTIES

• Acid pKa: 3.8164644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46770665
• LogD (pH = 7.4): -1.9776565
• Log P: 1.0957128
• Molar Refractivity: 61.4495 cm^3
• Polarizability: 22.946493 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%