2-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]acetic acid

• ChemBase ID: 59720
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1c([nH]c2c1cccc2)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H10N2O2S/c13-10(14)6-15-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
• InChIKey: BLUMZAJRPJMXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]acetic acid
• Synonyms: 2-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]acetic acid; 2-(((1H-benzo[d]imidazol-2-yl)methyl)thio)acetic acid; [(1H-Benzimidazol-2-ylmethyl)thio]acetic acid

Database IDs

• CAS Number: 6017-11-4
• MDL Number: MFCD00022682
• PubChem SID: 162064483
• PubChem CID: 275437

CALCULATED PROPERTIES

• Acid pKa: 4.1256323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25873277
• LogD (pH = 7.4): -1.8365827
• Log P: -0.011577236
• Molar Refractivity: 58.1216 cm^3
• Polarizability: 23.741268 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.456

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%