methyl 2-amino-5-methyl-3-nitrobenzoate

• ChemBase ID: 238589
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: c1([N+](=O)[O-])c(c(C(=O)OC)cc(c1)C)N
• Canonical SMILES: COC(=O)c1cc(C)cc(c1N)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O4/c1-5-3-6(9(12)15-2)8(10)7(4-5)11(13)14/h3-4H,10H2,1-2H3
• InChIKey: BMVWWCPPMDIQTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-methyl-3-nitrobenzoate
• IUPAC Traditional name: methyl 2-amino-5-methyl-3-nitrobenzoate
• Synonyms: methyl 2-amino-5-methyl-3-nitrobenzoate

Database IDs

• MDL Number: MFCD20037605
• PubChem SID: 164294499
• PubChem CID: 58213211

CALCULATED PROPERTIES

• Acid pKa: 13.403419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9012024
• LogD (pH = 7.4): 2.901202
• Log P: 2.9012024
• Molar Refractivity: 55.1496 cm^3
• Polarizability: 19.622406 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.635

Product Information

• Purity: 95%