methyl 5-nitro-2-[(propan-2-yl)amino]benzoate

• ChemBase ID: 50999
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1(c(NC(C)C)ccc([N+](=O)[O-])c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1NC(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O4/c1-7(2)12-10-5-4-8(13(15)16)6-9(10)11(14)17-3/h4-7,12H,1-3H3
• InChIKey: LQCMEDRULJWVFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-nitro-2-[(propan-2-yl)amino]benzoate
• IUPAC Traditional name: methyl 2-(isopropylamino)-5-nitrobenzoate
• Synonyms: Methyl 2-(isopropylamino)-5-nitrobenzenecarboxylate

Database IDs

• MDL Number: MFCD14584820
• PubChem SID: 162055762
• PubChem CID: 50853180

CALCULATED PROPERTIES

• Acid pKa: 13.067668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.812868
• LogD (pH = 7.4): 2.812868
• Log P: 2.812868
• Molar Refractivity: 64.7692 cm^3
• Polarizability: 23.339144 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%