6-{[(tert-butoxy)carbonyl]amino}pyridine-2-carboxylic acid

• ChemBase ID: 286991
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: CC(C)(C)OC(=O)Nc1cccc(n1)C(=O)O
• Canonical SMILES: O=C(Nc1cccc(n1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-8-6-4-5-7(12-8)9(14)15/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
• InChIKey: GNGCSXRLPFHKIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(tert-butoxy)carbonyl]amino}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[(tert-butoxycarbonyl)amino]pyridine-2-carboxylic acid
• Synonyms: 6-((tert-Butoxycarbonyl)amino)picolinic acid

Database IDs

• CAS Number: 258497-21-1
• MDL Number: MFCD06657508
• PubChem SID: 180672522
• PubChem CID: 22726931

CALCULATED PROPERTIES

• Acid pKa: 0.77416694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39302796
• LogD (pH = 7.4): -1.039685
• Log P: 2.3044252
• Molar Refractivity: 61.391 cm^3
• Polarizability: 22.954811 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%