benzyl 3-{[(benzyloxy)carbonyl]amino}pyridine-2-carboxylate

• ChemBase ID: 290512
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: O=C(OCc1ccccc1)c1ncccc1NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(Nc1cccnc1C(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C21H18N2O4/c24-20(26-14-16-8-3-1-4-9-16)19-18(12-7-13-22-19)23-21(25)27-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,23,25)
• InChIKey: HJZNKUHGIWQTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-{[(benzyloxy)carbonyl]amino}pyridine-2-carboxylate
• IUPAC Traditional name: benzyl 3-{[(benzyloxy)carbonyl]amino}pyridine-2-carboxylate
• Synonyms: Benzyl 3-(((benzyloxy)carbonyl)amino)picolinate

Database IDs

• CAS Number: 1228956-95-3
• PubChem SID: 180676043
• PubChem CID: 53216880

CALCULATED PROPERTIES

• Acid pKa: 11.74681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2507963
• LogD (pH = 7.4): 4.250829
• Log P: 4.2508483
• Molar Refractivity: 101.2662 cm^3
• Polarizability: 38.611588 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%