3-[(2-nitro-4-sulfamoylphenyl)amino]propanoic acid

• ChemBase ID: 250127
• Molecular Formular: C9H11N3O6S
• Molecular Mass: 289.26514
• Monoisotopic Mass: 289.03685609
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)NCCC(=O)O)N
• Canonical SMILES: OC(=O)CCNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)N
• InChI: InChI=1S/C9H11N3O6S/c10-19(17,18)6-1-2-7(8(5-6)12(15)16)11-4-3-9(13)14/h1-2,5,11H,3-4H2,(H,13,14)(H2,10,17,18)
• InChIKey: OTQNKYDXGJZBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-nitro-4-sulfamoylphenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(2-nitro-4-sulfamoylphenyl)amino]propanoic acid
• Synonyms: 3-{[4-(aminosulfonyl)-2-nitrophenyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD07339358
• PubChem SID: 164306037
• PubChem CID: 7063997

CALCULATED PROPERTIES

• Acid pKa: 2.7572224
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.3207943
• LogD (pH = 7.4): -3.140567
• Log P: 0.35703495
• Molar Refractivity: 66.5184 cm^3
• Polarizability: 24.955894 Å^3
• Polar Surface Area: 155.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 0.294

Product Information

• Purity: 95%