methyl 3-(methylamino)-4-nitrobenzoate

• ChemBase ID: 42854
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1cc(c(cc1C(=O)OC)NC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c1-10-7-5-6(9(12)15-2)3-4-8(7)11(13)14/h3-5,10H,1-2H3
• InChIKey: OOEWPNGKWZWOTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(methylamino)-4-nitrobenzoate
• IUPAC Traditional name: methyl 3-(methylamino)-4-nitrobenzoate
• Synonyms: Methyl 3-(methylamino)-4-nitrobenzoate; Methyl 3-(methylamino)-4-nitrobenzenecarboxylate; Benzoic acid, 3-(methylamino)-4-nitro-, methyl ester

Database IDs

• CAS Number: 251643-13-7
• MDL Number: MFCD08689705
• PubChem SID: 162047617
• PubChem CID: 15892779

CALCULATED PROPERTIES

• Acid pKa: 12.984847
• 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: 19.6932 Å^3
• Polar Surface Area: 81.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 136 °C; 135-136°C

Safety Information

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

Product Information

• Purity: >95%; 97%