methyl 5-(dimethylamino)-2-nitrobenzoate

• ChemBase ID: 44743
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: c1(ccc(c(c1)C(=O)OC)[N+](=O)[O-])N(C)C
• Canonical SMILES: COC(=O)c1cc(ccc1[N+](=O)[O-])N(C)C
• InChI: InChI=1S/C10H12N2O4/c1-11(2)7-4-5-9(12(14)15)8(6-7)10(13)16-3/h4-6H,1-3H3
• InChIKey: MCILWQJVQABHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 749863-29-4
• MDL Number: MFCD11841048
• PubChem SID: 162049506
• PubChem CID: 23144852

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0247505
• LogD (pH = 7.4): 2.0247507
• Log P: 2.0247507
• Molar Refractivity: 59.8366 cm^3
• Polarizability: 21.51575 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%