methyl 4-(methylamino)-3-nitrobenzoate

• ChemBase ID: 45072
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: [N+](=O)(c1cc(C(=O)OC)ccc1NC)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])NC
• InChI: InChI=1S/C9H10N2O4/c1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14/h3-5,10H,1-2H3
• InChIKey: RUJMPEWZLDVEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methylamino)-3-nitrobenzoate
• IUPAC Traditional name: methyl 4-(methylamino)-3-nitrobenzoate
• Synonyms: Methyl 4-(methylamino)-3-nitrobenzenecarboxylate; 2-(methylamino)-5-(methoxycarbonyl)-3-nitrobenzene; Methyl 4-(methylamino)-3-nitrobenzoate

Database IDs

• CAS Number: 36242-50-9
• MDL Number: MFCD09862450
• PubChem SID: 162049835
• PubChem CID: 7650848

CALCULATED PROPERTIES

• Acid pKa: 14.304121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.039485
• LogD (pH = 7.4): 2.039485
• Log P: 2.039485
• Molar Refractivity: 54.5976 cm^3
• Polarizability: 19.692123 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

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

Product Information

• Purity: >95%; 95+%