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

• ChemBase ID: 11630
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(nc2c(n1C)cccc2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H10N2O2S/c1-12-8-5-3-2-4-7(8)11-10(12)15-6-9(13)14/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: MCMIGLPXWPOCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 159222-24-9
• MDL Number: MFCD03274728
• PubChem SID: 160974937
• PubChem CID: 796323

CALCULATED PROPERTIES

• Acid pKa: 3.6957312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48491338
• LogD (pH = 7.4): -1.1666738
• Log P: 1.360052
• Molar Refractivity: 58.3296 cm^3
• Polarizability: 23.663927 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 1.909

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%