N-(2-amino-4-nitrophenyl)acetamide

• ChemBase ID: 102478
• Molecular Formular: C8H9N3O3
• Molecular Mass: 195.17536
• Monoisotopic Mass: 195.06439116
• SMILES: CC(=O)Nc1ccc(cc1N)[N+](=O)[O-]
• Canonical SMILES: CC(=O)Nc1ccc(cc1N)[N+](=O)[O-]
• InChI: InChI=1S/C8H9N3O3/c1-5(12)10-8-3-2-6(11(13)14)4-7(8)9/h2-4H,9H2,1H3,(H,10,12)
• InChIKey: OSPPRBGGVRKEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4-nitrophenyl)acetamide
• IUPAC Traditional name: N-(2-amino-4-nitrophenyl)acetamide
• Synonyms: H-Gly-pNA; GLYCINE-p-NITROANILIDE

Database IDs

• CAS Number: 53987-32-9
• PubChem SID: 162088696
• PubChem CID: 5484716

CALCULATED PROPERTIES

• Acid pKa: 13.276327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32198718
• LogD (pH = 7.4): 0.32201353
• Log P: 0.32201442
• Molar Refractivity: 52.9461 cm^3
• Polarizability: 18.29979 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02101836

Substrate for Serum Oxytocinase
Crystalline