2-[(3-nitrophenyl)formamido]propanoic acid

• ChemBase ID: 234540
• Molecular Formular: C10H10N2O5
• Molecular Mass: 238.1968
• Monoisotopic Mass: 238.05897143
• SMILES: [N+](=O)(c1cc(C(=O)NC(C(=O)O)C)ccc1)[O-]
• Canonical SMILES: OC(=O)C(NC(=O)c1cccc(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C10H10N2O5/c1-6(10(14)15)11-9(13)7-3-2-4-8(5-7)12(16)17/h2-6H,1H3,(H,11,13)(H,14,15)
• InChIKey: CDBXKLYOJGRINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-nitrophenyl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(3-nitrophenyl)formamido]propanoic acid
• Synonyms: (2S)-2-[(3-nitrobenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD03470520
• PubChem SID: 164290450
• PubChem CID: 3427405

CALCULATED PROPERTIES

• Acid pKa: 2.6790352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7097611
• LogD (pH = 7.4): -2.4681034
• Log P: 1.0342939
• Molar Refractivity: 57.9363 cm^3
• Polarizability: 21.251818 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.358

Product Information

• Purity: 95%