2-(1,3-benzoxazol-2-ylsulfanyl)acetohydrazide

• ChemBase ID: 230477
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c1(nc2c(o1)cccc2)SCC(=O)NN
• Canonical SMILES: NNC(=O)CSc1nc2c(o1)cccc2
• InChI: InChI=1S/C9H9N3O2S/c10-12-8(13)5-15-9-11-6-3-1-2-4-7(6)14-9/h1-4H,5,10H2,(H,12,13)
• InChIKey: LJEBGZZNJLKPEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-ylsulfanyl)acetohydrazide
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-ylsulfanyl)acetohydrazide
• Synonyms: (Benzooxazol-2-ylsulfanyl)-acetic acid hydrazide

Database IDs

• CAS Number: 113546-63-7
• MDL Number: MFCD00474722
• PubChem SID: 164286387
• PubChem CID: 749603

CALCULATED PROPERTIES

• Acid pKa: 11.903373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6931317
• LogD (pH = 7.4): 0.69552034
• Log P: 0.6955637
• Molar Refractivity: 57.4938 cm^3
• Polarizability: 23.230164 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.497

Product Information

• Purity: 95%