2-[methyl(2-nitrophenyl)amino]acetic acid

• ChemBase ID: 284599
• Molecular Formular: C9H10N2O4
• Molecular Mass: 210.1867
• Monoisotopic Mass: 210.06405681
• SMILES: [N+](=O)(c1c(N(CC(=O)O)C)cccc1)[O-]
• Canonical SMILES: OC(=O)CN(c1ccccc1[N+](=O)[O-])C
• InChI: InChI=1S/C9H10N2O4/c1-10(6-9(12)13)7-4-2-3-5-8(7)11(14)15/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: YGAUDDLPJMAILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(2-nitrophenyl)amino]acetic acid
• IUPAC Traditional name: [methyl(2-nitrophenyl)amino]acetic acid
• Synonyms: 2-[methyl(2-nitrophenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD09810131
• PubChem SID: 180670130
• PubChem CID: 20086039

CALCULATED PROPERTIES

• Acid pKa: 3.2689004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71307087
• LogD (pH = 7.4): -1.9332472
• Log P: 1.4992572
• Molar Refractivity: 53.8959 cm^3
• Polarizability: 19.48265 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%