4-(1H-1,3-benzodiazol-2-ylsulfanyl)butanoic acid

• ChemBase ID: 230892
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(nc2c([nH]1)cccc2)SCCCC(=O)O
• Canonical SMILES: OC(=O)CCCSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H12N2O2S/c14-10(15)6-3-7-16-11-12-8-4-1-2-5-9(8)13-11/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
• InChIKey: HDIDVWDIDBGIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-ylsulfanyl)butanoic acid
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-ylsulfanyl)butanoic acid
• Synonyms: 4-(1H-Benzoimidazol-2-ylsulfanyl)-butyric acid

Database IDs

• CAS Number: 69002-94-4
• MDL Number: MFCD03964602
• PubChem SID: 164286802
• PubChem CID: 2384387

CALCULATED PROPERTIES

• Acid pKa: 3.9022949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1005008
• LogD (pH = 7.4): -0.5834879
• Log P: 1.8336931
• Molar Refractivity: 62.7889 cm^3
• Polarizability: 25.583002 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.553

Product Information

• Purity: 95%