methyl 6-chloro-5-nitropyridine-3-carboxylate

• ChemBase ID: 87390
• Molecular Formular: C7H5ClN2O4
• Molecular Mass: 216.5786
• Monoisotopic Mass: 215.99378433
• SMILES: Clc1c(cc(cn1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1Cl)C(=O)OC
• InChI: InChI=1S/C7H5ClN2O4/c1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h2-3H,1H3
• InChIKey: BRPREIDVQXJOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-5-nitropyridine-3-carboxylate
• Synonyms: Methyl 6-chloro-5-nitropyridine-3-carboxylate; 2-Chloro-5-(methoxycarbonyl)-3-nitropyridine; Methyl 6-chloro-5-nitronicotinate

Database IDs

• CAS Number: 59237-53-5
• MDL Number: MFCD01928341
• PubChem SID: 162074493
• PubChem CID: 346961

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5232564
• LogD (pH = 7.4): 1.5232564
• Log P: 1.5232564
• Molar Refractivity: 48.113 cm^3
• Polarizability: 17.95846 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%