2-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}acetic acid

• ChemBase ID: 54871
• Molecular Formular: C10H10N2O6
• Molecular Mass: 254.1962
• Monoisotopic Mass: 254.05388605
• SMILES: [N+](=O)(c1c(cc(C(=O)OC)cc1)NCC(=O)O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)NCC(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O6/c1-18-10(15)6-2-3-8(12(16)17)7(4-6)11-5-9(13)14/h2-4,11H,5H2,1H3,(H,13,14)
• InChIKey: BDSMQEFGTZAGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}acetic acid
• IUPAC Traditional name: {[5-(methoxycarbonyl)-2-nitrophenyl]amino}acetic acid
• Synonyms: 2-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}acetic acid; 2-{[5-(Methoxycarbonyl)-2-nitrophenyl]-amino}acetic acid

Database IDs

• MDL Number: MFCD18904317
• PubChem SID: 162059634
• PubChem CID: 56773409

CALCULATED PROPERTIES

• Acid pKa: 2.8799262
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.053189
• LogD (pH = 7.4): -1.9697586
• Log P: 1.5174685
• Molar Refractivity: 61.6864 cm^3
• Polarizability: 22.19772 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181 °C; 179-181°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%