4H,5H-naphtho[1,2-b]thiophene-2-carbohydrazide

• ChemBase ID: 42470
• Molecular Formular: C13H12N2OS
• Molecular Mass: 244.31218
• Monoisotopic Mass: 244.06703401
• SMILES: c12sc(cc1CCc1c2cccc1)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)c1ccccc1CC2
• InChI: InChI=1S/C13H12N2OS/c14-15-13(16)11-7-9-6-5-8-3-1-2-4-10(8)12(9)17-11/h1-4,7H,5-6,14H2,(H,15,16)
• InChIKey: KFGFRPWZQKMMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H-naphtho[1,2-b]thiophene-2-carbohydrazide
• IUPAC Traditional name: 4H,5H-naphtho[1,2-b]thiophene-2-carbohydrazide
• Synonyms: 4,5-Dihydronaphtho[1,2-b]thiophene-2-carbohydrazide; 4,5-Dihydro-naphtho[1,2-b]thiophene-2-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD01764165
• PubChem SID: 162047233
• PubChem CID: 2826309

CALCULATED PROPERTIES

• Acid pKa: 14.052778
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.646718
• LogD (pH = 7.4): 2.6473322
• Log P: 2.64734
• Molar Refractivity: 69.7109 cm^3
• Polarizability: 26.997005 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 165 °C; 162-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%