methyl 2-(methylamino)-5-nitrobenzoate

• ChemBase ID: 45232
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: [N+](=O)(c1cc(C(=O)OC)c(cc1)NC)[O-]
• Canonical SMILES: COC(=O)c1cc(ccc1NC)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c1-10-8-4-3-6(11(13)14)5-7(8)9(12)15-2/h3-5,10H,1-2H3
• InChIKey: XSXPHEWACUOLRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3558-14-3
• MDL Number: MFCD13193113
• PubChem SID: 162049995
• PubChem CID: 320027

CALCULATED PROPERTIES

• Acid pKa: 14.465176
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.039485
• LogD (pH = 7.4): 2.039485
• Log P: 2.039485
• Molar Refractivity: 55.6018 cm^3
• Polarizability: 19.69133 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 147 °C; 146-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%