2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetohydrazide

• ChemBase ID: 72318
• Molecular Formular: C9H10N4OS
• Molecular Mass: 222.2669
• Monoisotopic Mass: 222.05753196
• SMILES: c1(SCC(=O)NN)nc2c([nH]1)cccc2
• Canonical SMILES: NNC(=O)CSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H10N4OS/c10-13-8(14)5-15-9-11-6-3-1-2-4-7(6)12-9/h1-4H,5,10H2,(H,11,12)(H,13,14)
• InChIKey: UIHKXOZJFOTOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetohydrazide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylsulfanyl)acetohydrazide
• Synonyms: 2-(1H-Benzimidazol-2-ylthio)acetohydrazide; 2-(Benzimidazolylthio)acetic acid hydrazide; 2-(苯并咪唑基硫代)乙酸肼

Database IDs

• CAS Number: 30065-27-1
• MDL Number: MFCD00171027
• PubChem SID: 162037356
• PubChem CID: 676606

CALCULATED PROPERTIES

• Acid pKa: 10.39149
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.61289585
• LogD (pH = 7.4): 0.6345266
• Log P: 0.6352022
• Molar Refractivity: 59.7392 cm^3
• Polarizability: 24.026669 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 160°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%