3-[(1-benzyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 28131
• Molecular Formular: C17H16N2O2S
• Molecular Mass: 312.38614
• Monoisotopic Mass: 312.09324876
• SMILES: c1(n(c2c(n1)cccc2)Cc1ccccc1)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1nc2c(n1Cc1ccccc1)cccc2
• InChI: InChI=1S/C17H16N2O2S/c20-16(21)10-11-22-17-18-14-8-4-5-9-15(14)19(17)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
• InChIKey: UDUOYLNQWQXCTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-benzyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(1-benzyl-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid
• Synonyms: 3-[(1-Benzyl-1H-benzimidazol-2-yl)thio]-propanoic acid

Database IDs

• MDL Number: MFCD01072842
• PubChem SID: 160991438
• PubChem CID: 776881

CALCULATED PROPERTIES

• Acid pKa: 3.715904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.836374
• LogD (pH = 7.4): 1.134069
• Log P: 3.5673459
• Molar Refractivity: 87.5432 cm^3
• Polarizability: 35.108467 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false