3-[1-butyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid

• ChemBase ID: 239381
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CCCC)CCC(=O)O)N1CCCC1
• Canonical SMILES: CCCCn1c(CCC(=O)O)nc2c1ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H25N3O4S/c1-2-3-12-21-16-7-6-14(26(24,25)20-10-4-5-11-20)13-15(16)19-17(21)8-9-18(22)23/h6-7,13H,2-5,8-12H2,1H3,(H,22,23)
• InChIKey: LYDUBWIJJGBWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-butyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-butyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]propanoic acid
• Synonyms: 3-[1-Butyl-5-(pyrrolidine-1-sulfonyl)-1H-benzoimidazol-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD06358627
• PubChem SID: 164295291
• PubChem CID: 4868364

CALCULATED PROPERTIES

• Acid pKa: 3.3432763
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47451678
• LogD (pH = 7.4): -1.0605522
• Log P: 1.5522653
• Molar Refractivity: 98.5651 cm^3
• Polarizability: 39.897026 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 205°C
• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%