2-[(4-nitrophenyl)formamido]acetic acid

• ChemBase ID: 113355
• Molecular Formular: C9H8N2O5
• Molecular Mass: 224.17022
• Monoisotopic Mass: 224.04332137
• SMILES: [N+](=O)(c1ccc(C(=O)NCC(=O)O)cc1)[O-]
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
• InChIKey: XCMUCRMMVDSVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-nitrophenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-nitrophenyl)formamido]acetic acid
• Synonyms: N-(4-Nitrobenzoyl)glycine; 4-Nitrohippuric acid; N-(4-Nitrobenzoyl)glycine; N-(4-硝基苯甲酰基)甘氨酸; 4-硝基马尿酸

Database IDs

• CAS Number: 2645-07-0
• EC Number: 220-156-5
• MDL Number: MFCD00007349
• PubChem SID: 162100155; 24853976
• PubChem CID: 17549

CALCULATED PROPERTIES

• Acid pKa: 2.724317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2403934
• LogD (pH = 7.4): -3.0339918
• Log P: 0.46552968
• Molar Refractivity: 52.4382 cm^3
• Polarizability: 19.442911 Å^3
• Polar Surface Area: 109.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-131°C; 131-133 °C(lit.)
• Partition Coefficient: 0.645

Safety Information

• RTECS: MC0785000
• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95+%; 98%
• Linear Formula: O2NC6H4CONHCH2CO2H

DETAILS

Sigma Aldrich - 233439

Packaging
5 g in glass bottle