methyl 5-(methylamino)-2-nitrobenzoate

• ChemBase ID: 44737
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1c(ccc(c1C(=O)OC)[N+](=O)[O-])NC
• Canonical SMILES: COC(=O)c1cc(NC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c1-10-6-3-4-8(11(13)14)7(5-6)9(12)15-2/h3-5,10H,1-2H3
• InChIKey: PBMGKPKKYDPJMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(methylamino)-2-nitrobenzoate
• IUPAC Traditional name: methyl 5-(methylamino)-2-nitrobenzoate
• Synonyms: Methyl 5-(methylamino)-2-nitrobenzenecarboxylate

Database IDs

• MDL Number: MFCD11841043
• PubChem SID: 162049500
• PubChem CID: 36995588

CALCULATED PROPERTIES

• Acid pKa: 18.04077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3894844
• LogD (pH = 7.4): 1.3894851
• Log P: 1.3894851
• Molar Refractivity: 55.6018 cm^3
• Polarizability: 19.693922 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%