2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetic acid

• ChemBase ID: 11091
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(nc2c([nH]1)cccc2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H8N2O2S/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H,10,11)(H,12,13)
• InChIKey: UYNVBLJQBCTRKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetic acid
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylsulfanyl)acetic acid
• Synonyms: 2-((1H-benzo[d]imidazol-2-yl)thio)acetic acid; 2-(1H-benzo[d]imidazol-2-ylthio)acetic acid; (2-Benzimidazolylthio)acetic acid; (1H-Benzoimidazol-2-ylsulfanyl)acetic acid; [1H-Benzimidazol-2-yl)sulphanyl]acetic acid; [(1H-Benzimidazol-2-yl)thio]acetic acid 98%; 2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetic acid; (2-苯并咪唑基硫代)乙酸

Database IDs

• CAS Number: 3042-00-0
• MDL Number: MFCD00022673
• Beilstein Number: 11825
• PubChem SID: 160974398
• PubChem CID: 137805

CALCULATED PROPERTIES

• Acid pKa: 3.69156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1771722
• LogD (pH = 7.4): -1.4378769
• Log P: 1.0241196
• Molar Refractivity: 53.4329 cm^3
• Polarizability: 21.903444 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-215°C; ca 215°C dec.
• Hydrophobicity(logP): 1.887

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%