2-[(2,5-dimethoxy-4-nitrophenyl)sulfanyl]acetohydrazide

• ChemBase ID: 101609
• Molecular Formular: C10H13N3O5S
• Molecular Mass: 287.29232
• Monoisotopic Mass: 287.05759153
• SMILES: c1([N+](=O)[O-])cc(c(cc1OC)SCC(=O)NN)OC
• Canonical SMILES: [O-][N+](=O)c1cc(OC)c(cc1OC)SCC(=O)NN
• InChI: InChI=1S/C10H13N3O5S/c1-17-7-4-9(19-5-10(14)12-11)8(18-2)3-6(7)13(15)16/h3-4H,5,11H2,1-2H3,(H,12,14)
• InChIKey: GPZFXFZMQUFHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dimethoxy-4-nitrophenyl)sulfanyl]acetohydrazide
• IUPAC Traditional name: 2-[(2,5-dimethoxy-4-nitrophenyl)sulfanyl]acetohydrazide
• Synonyms: 2-[(2,5-dimethoxy-4-nitrophenyl)thio]ethanohydrazide

Database IDs

• CAS Number: 844891-25-4
• MDL Number: MFCD00122576
• PubChem SID: 162087597
• PubChem CID: 2818606

CALCULATED PROPERTIES

• Acid pKa: 11.327904
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2869013
• LogD (pH = 7.4): 0.28925797
• Log P: 0.28933573
• Molar Refractivity: 71.6065 cm^3
• Polarizability: 26.747345 Å^3
• Polar Surface Area: 119.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%