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

• ChemBase ID: 54725
• Molecular Formular: C11H12N2O6
• Molecular Mass: 268.22278
• Monoisotopic Mass: 268.06953611
• SMILES: [N+](=O)(c1c(NC(C(=O)O)C)cc(C(=O)OC)cc1)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(C(=O)O)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O6/c1-6(10(14)15)12-8-5-7(11(16)19-2)3-4-9(8)13(17)18/h3-6,12H,1-2H3,(H,14,15)
• InChIKey: BFJUWLJOOCIGLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}propanoic acid
• IUPAC Traditional name: 2-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}propanoic acid
• Synonyms: Methyl 3-[(1-carboxyethyl)amino]-4-nitrobenzoate; 2-{[5-(Methoxycarbonyl)-2-nitrophenyl]amino}propanoic acid; N-[5-(Methoxycarbonyl)-2-nitrophenyl]-DL-alanine 95+%; 2-{[5-(methoxycarbonyl)-2-nitrophenyl]amino}propanoic acid; 2-{[5-(Methoxycarbonyl)-2-nitrophenyl]-amino}propanoic acid

Database IDs

• MDL Number: MFCD18803530
• PubChem SID: 162059488
• PubChem CID: 53396415

CALCULATED PROPERTIES

• Acid pKa: 2.956227
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.41606724
• LogD (pH = 7.4): -1.3933353
• Log P: 2.0862327
• Molar Refractivity: 66.1803 cm^3
• Polarizability: 24.007252 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%