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

• ChemBase ID: 67317
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: C(=O)(c1c(ccnc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccncc1C(=O)O
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-8-4-5-12-6-7(8)9(14)15/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
• InChIKey: FRZDXLXQZVISAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]pyridine-3-carboxylic acid
• Synonyms: 4-Boc-Aminonicotinic acid; 4-BOCAMINO-NICOTINIC ACID

Database IDs

• CAS Number: 171178-34-0
• PubChem SID: 162033053
• PubChem CID: 22172623

CALCULATED PROPERTIES

• Acid pKa: 2.7523088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4878967
• LogD (pH = 7.4): -1.9795313
• Log P: 0.5611174
• Molar Refractivity: 61.4495 cm^3
• Polarizability: 22.946743 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%