3-[(4-methylphenyl)methoxy]thiophene-2-carbohydrazide

• ChemBase ID: 42023
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(C(=O)NN)c(ccs1)OCc1ccc(cc1)C
• Canonical SMILES: NNC(=O)c1sccc1OCc1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O2S/c1-9-2-4-10(5-3-9)8-17-11-6-7-18-12(11)13(16)15-14/h2-7H,8,14H2,1H3,(H,15,16)
• InChIKey: BAEINFNZLWOIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)methoxy]thiophene-2-carbohydrazide
• IUPAC Traditional name: 3-[(4-methylphenyl)methoxy]thiophene-2-carbohydrazide
• Synonyms: 3-[(4-Methylbenzyl)oxy]-2-thiophenecarbohydrazide

Database IDs

• MDL Number: MFCD00215167
• PubChem SID: 162046786
• PubChem CID: 2764220

CALCULATED PROPERTIES

• Acid pKa: 13.132387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5199537
• LogD (pH = 7.4): 2.5205073
• Log P: 2.520515
• Molar Refractivity: 72.6274 cm^3
• Polarizability: 27.135384 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%