3-(1-ethyl-5-sulfamoyl-1H-1,3-benzodiazol-2-yl)propanoic acid

• ChemBase ID: 243106
• Molecular Formular: C12H15N3O4S
• Molecular Mass: 297.3302
• Monoisotopic Mass: 297.07832698
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CC)CCC(=O)O)N
• Canonical SMILES: CCn1c(CCC(=O)O)nc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C12H15N3O4S/c1-2-15-10-4-3-8(20(13,18)19)7-9(10)14-11(15)5-6-12(16)17/h3-4,7H,2,5-6H2,1H3,(H,16,17)(H2,13,18,19)
• InChIKey: IUQLTHCWGBTHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-ethyl-5-sulfamoyl-1H-1,3-benzodiazol-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1-ethyl-5-sulfamoyl-1,3-benzodiazol-2-yl)propanoic acid
• Synonyms: 3-[5-(aminosulfonyl)-1-ethyl-1H-benzimidazol-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD06655247
• PubChem SID: 164299016
• PubChem CID: 4961693

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.3603518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5062631
• LogD (pH = 7.4): -2.9492047
• Log P: -0.3445274
• Molar Refractivity: 72.1057 cm^3
• Polarizability: 29.610792 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 0.437

Product Information

• Purity: 95%