5-(4-methoxyphenyl)thiophene-2-carbohydrazide

• ChemBase ID: 40683
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: s1c(C(=O)NN)ccc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(s1)C(=O)NN
• InChI: InChI=1S/C12H12N2O2S/c1-16-9-4-2-8(3-5-9)10-6-7-11(17-10)12(15)14-13/h2-7H,13H2,1H3,(H,14,15)
• InChIKey: RQNCKVGCHJREPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)thiophene-2-carbohydrazide
• IUPAC Traditional name: 5-(4-methoxyphenyl)thiophene-2-carbohydrazide
• Synonyms: 5-(4-Methoxyphenyl)thiophene-2-carbohydrazide; 5-(4-Methoxyphenyl)-2-thiophenecarbohydrazide

Database IDs

• CAS Number: 69202-24-0
• MDL Number: MFCD06200930
• PubChem SID: 162045446
• PubChem CID: 2763584

CALCULATED PROPERTIES

• Acid pKa: 13.958151
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9259276
• LogD (pH = 7.4): 1.926544
• Log P: 1.9265519
• Molar Refractivity: 67.8939 cm^3
• Polarizability: 26.71907 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 198 °C; 195-198°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%