2-[(2-nitro-4-sulfamoylphenyl)amino]acetic acid

• ChemBase ID: 249964
• Molecular Formular: C8H9N3O6S
• Molecular Mass: 275.23856
• Monoisotopic Mass: 275.02120602
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(NCC(=O)O)cc1)N
• Canonical SMILES: OC(=O)CNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C8H9N3O6S/c9-18(16,17)5-1-2-6(10-4-8(12)13)7(3-5)11(14)15/h1-3,10H,4H2,(H,12,13)(H2,9,16,17)
• InChIKey: CHTSHLFKNXZXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-nitro-4-sulfamoylphenyl)amino]acetic acid
• IUPAC Traditional name: [(2-nitro-4-sulfamoylphenyl)amino]acetic acid
• Synonyms: {[4-(aminosulfonyl)-2-nitrophenyl]amino}acetic acid

Database IDs

• MDL Number: MFCD07330484
• PubChem SID: 164305874
• PubChem CID: 4962822

CALCULATED PROPERTIES

• Acid pKa: 2.5235527
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.7497168
• LogD (pH = 7.4): -3.390708
• Log P: 0.12002221
• Molar Refractivity: 61.819 cm^3
• Polarizability: 23.153065 Å^3
• Polar Surface Area: 155.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 110°C
• Hydrophobicity(logP): 0.101

Product Information

• Purity: 95%