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

• ChemBase ID: 228288
• Molecular Formular: C9H8N2O5
• Molecular Mass: 224.17022
• Monoisotopic Mass: 224.04332137
• SMILES: [N+](=O)(c1cc(C(=O)NCC(=O)O)ccc1)[O-]
• Canonical SMILES: OC(=O)CNC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-2-1-3-7(4-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
• InChIKey: GSVGZXWNWOCWGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-nitrophenyl)formamido]acetic acid
• IUPAC Traditional name: glycine, N-(3-nitrobenzoyl)-
• Synonyms: (3-Nitro-benzoylamino)-acetic acid

Database IDs

• CAS Number: 617-10-7
• MDL Number: MFCD00024503
• PubChem SID: 164284198
• PubChem CID: 94858

CALCULATED PROPERTIES

• Acid pKa: 2.5812943
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3585477
• LogD (pH = 7.4): -3.0421884
• Log P: 0.46552968
• Molar Refractivity: 53.4424 cm^3
• Polarizability: 19.44263 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.829

Product Information

• Purity: 95%