3-(benzyloxy)thiophene-2-carbohydrazide

• ChemBase ID: 42022
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(C(=O)NN)c(ccs1)OCc1ccccc1
• Canonical SMILES: NNC(=O)c1sccc1OCc1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c13-14-12(15)11-10(6-7-17-11)16-8-9-4-2-1-3-5-9/h1-7H,8,13H2,(H,14,15)
• InChIKey: KOHQGZOPNDFKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)thiophene-2-carbohydrazide
• IUPAC Traditional name: 3-(benzyloxy)thiophene-2-carbohydrazide
• Synonyms: 3-(Benzyloxy)-2-thiophenecarbohydrazide

Database IDs

• MDL Number: MFCD00215166
• PubChem SID: 162046785
• PubChem CID: 2764219

CALCULATED PROPERTIES

• Acid pKa: 13.132387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0065322
• LogD (pH = 7.4): 2.0070858
• Log P: 2.0070937
• Molar Refractivity: 67.5862 cm^3
• Polarizability: 25.375204 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100 °C; 98-100°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%