methyl 3-(ethylamino)-4-nitrobenzoate

• ChemBase ID: 43399
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1cc(c(cc1C(=O)OC)NCC)[N+](=O)[O-]
• Canonical SMILES: CCNc1cc(ccc1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C10H12N2O4/c1-3-11-8-6-7(10(13)16-2)4-5-9(8)12(14)15/h4-6,11H,3H2,1-2H3
• InChIKey: MDUFKGRSLMVNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(ethylamino)-4-nitrobenzoate
• IUPAC Traditional name: methyl 3-(ethylamino)-4-nitrobenzoate
• Synonyms: Methyl 3-(ethylamino)-4-nitrobenzenecarboxylate

Database IDs

• MDL Number: MFCD09607946
• PubChem SID: 162048162
• PubChem CID: 24213829

CALCULATED PROPERTIES

• Acid pKa: 12.884874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3962932
• LogD (pH = 7.4): 2.396293
• Log P: 2.3962932
• Molar Refractivity: 60.3504 cm^3
• Polarizability: 21.515562 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%