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

• ChemBase ID: 11157
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(nc2c(n1C)cccc2)SCCC(=O)O
• Canonical SMILES: OC(=O)CCSc1nc2c(n1C)cccc2
• InChI: InChI=1S/C11H12N2O2S/c1-13-9-5-3-2-4-8(9)12-11(13)16-7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
• InChIKey: LOQYCXQYJMKVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(1-methyl-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid
• Synonyms: 3-(1-Methyl-1H-benzoimidazol-2-ylsulfanyl)-propionic acid

Database IDs

• CAS Number: 342013-63-2
• MDL Number: MFCD01788343
• PubChem SID: 160974464
• PubChem CID: 720896

CALCULATED PROPERTIES

• Acid pKa: 3.722849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1427838
• LogD (pH = 7.4): -0.56008863
• Log P: 1.8035403
• Molar Refractivity: 62.9306 cm^3
• Polarizability: 25.502989 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false