benzyl 6-aminopyridine-3-carboxylate

• ChemBase ID: 77964
• Molecular Formular: C13H12N2O2
• Molecular Mass: 228.24658
• Monoisotopic Mass: 228.08987763
• SMILES: n1c(ccc(c1)C(=O)OCc1ccccc1)N
• Canonical SMILES: Nc1ccc(cn1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H12N2O2/c14-12-7-6-11(8-15-12)13(16)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,14,15)
• InChIKey: WZFRFMFRNZBTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 6-aminopyridine-3-carboxylate
• IUPAC Traditional name: benzyl 6-aminopyridine-3-carboxylate
• Synonyms: Benzyl 6-aminopyridine-3-carboxylate; Benzyl 6-aminonicotinate

Database IDs

• PubChem SID: 162104376
• PubChem CID: 45790947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1551645
• LogD (pH = 7.4): 2.247727
• Log P: 2.2490551
• Molar Refractivity: 65.5529 cm^3
• Polarizability: 24.57917 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold