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

• ChemBase ID: 241093
• Molecular Formular: C13H17N3O4S
• Molecular Mass: 311.35678
• Monoisotopic Mass: 311.09397704
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCC)CCC(=O)O)N
• Canonical SMILES: CCCn1c(CCC(=O)O)nc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C13H17N3O4S/c1-2-7-16-11-4-3-9(21(14,19)20)8-10(11)15-12(16)5-6-13(17)18/h3-4,8H,2,5-7H2,1H3,(H,17,18)(H2,14,19,20)
• InChIKey: ODHYOZKMIDLFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363475
• PubChem SID: 164297003
• PubChem CID: 4961584

CALCULATED PROPERTIES

• Acid pKa: 3.4128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8996124
• LogD (pH = 7.4): -2.3941138
• Log P: 0.23907264
• Molar Refractivity: 76.6297 cm^3
• Polarizability: 31.442533 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.966

Product Information

• Purity: 95%