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

• ChemBase ID: 802826
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: OC(=O)c1cc(ccn1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccnc(c1)C(=O)O
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-7-4-5-12-8(6-7)9(14)15/h4-6H,1-3H3,(H,14,15)(H,12,13,16)
• InChIKey: NYNGMBRXAOOPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]pyridine-2-carboxylic acid
• Synonyms: 4-(TERT-BUTOXYCARBONYLAMINO)PICOLINIC ACID

Database IDs

• CAS Number: 1159981-87-9

CALCULATED PROPERTIES

• Acid pKa: 0.90431994
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.086109236
• LogD (pH = 7.4): -1.4807945
• Log P: 0.26475182
• Molar Refractivity: 61.0775 cm^3
• Polarizability: 22.950682 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%