methyl 2-chloro-5-nitropyridine-3-carboxylate

• ChemBase ID: 51515
• Molecular Formular: C7H5ClN2O4
• Molecular Mass: 216.5786
• Monoisotopic Mass: 215.99378433
• SMILES: [N+](=O)(c1cc(c(nc1)Cl)C(=O)OC)[O-]
• Canonical SMILES: COC(=O)c1cc(cnc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClN2O4/c1-14-7(11)5-2-4(10(12)13)3-9-6(5)8/h2-3H,1H3
• InChIKey: IPSMDDVNXJKYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-chloro-5-nitropyridine-3-carboxylate
• Synonyms: Methyl 2-chloro-5-nitropyridine-3-carboxylate; 2-Chloro-3-(methoxycarbonyl)-5-nitropyridine; Methyl 2-chloro-5-nitronicotinate 95+%; 2-CHLORO-5-NITRONICOTINIC ACID METHYL ESTER; Methyl 2-chloro-5-nitronicotinate

Database IDs

• CAS Number: 190271-88-6
• MDL Number: MFCD07368888
• PubChem SID: 162056278
• PubChem CID: 18922458

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: 17.945343 Å^3
• Polar Surface Area: 82.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64 °C; 62-64°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%