methyl 4-(5-nitropyridin-2-yl)benzoate

• ChemBase ID: 41244
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: c1(cnc(cc1)c1ccc(cc1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N2O4/c1-19-13(16)10-4-2-9(3-5-10)12-7-6-11(8-14-12)15(17)18/h2-8H,1H3
• InChIKey: XRRFJUHQTAZVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-nitropyridin-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-nitropyridin-2-yl)benzoate
• Synonyms: Methyl 4-(5-nitro-2-pyridinyl)benzenecarboxylate; Methyl 4-(5-nitropyridin-2-yl)benzenecarboxylate

Database IDs

• CAS Number: 223127-51-3
• MDL Number: MFCD06200961
• PubChem SID: 162046007
• PubChem CID: 2763870

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7321079
• LogD (pH = 7.4): 2.7321103
• Log P: 2.7321103
• Molar Refractivity: 68.0153 cm^3
• Polarizability: 26.66733 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200 °C; 198-200°C

Safety Information

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

Product Information

• Purity: > 95%; >95%