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

• ChemBase ID: 41231
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: C(=O)(Nc1ncc(C(=O)O)cc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-8-5-4-7(6-12-8)9(14)15/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
• InChIKey: STXYMSGJQJBIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(tert-butoxy)carbonyl]amino}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[(tert-butoxycarbonyl)amino]pyridine-3-carboxylic acid
• Synonyms: 6-[(tert-Butoxycarbonyl)amino]nicotinic acid; 6-Aminonicotinic acid, N-BOC protected; 6-[(tert-Butoxycarbonyl)amino]nicotinic acid

Database IDs

• CAS Number: 231958-14-8
• MDL Number: MFCD02682388
• PubChem SID: 162045994
• PubChem CID: 20623926

CALCULATED PROPERTIES

• Acid pKa: 3.765913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15489303
• LogD (pH = 7.4): -1.3716693
• Log P: 1.7990925
• Molar Refractivity: 61.763 cm^3
• Polarizability: 22.949064 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 296 °C; 292-296°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 98%