4H,5H,6H-cyclopenta[b]thiophene-2-carbohydrazide

• ChemBase ID: 43612
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1(sc2c(c1)CCC2)C(=O)NN
• Canonical SMILES: NNC(=O)c1sc2c(c1)CCC2
• InChI: InChI=1S/C8H10N2OS/c9-10-8(11)7-4-5-2-1-3-6(5)12-7/h4H,1-3,9H2,(H,10,11)
• InChIKey: PNALDFYPMMIOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H-cyclopenta[b]thiophene-2-carbohydrazide
• IUPAC Traditional name: 4H,5H,6H-cyclopenta[b]thiophene-2-carbohydrazide
• Synonyms: 5,6-Dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide; 5,6-Dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid hydrazide

Database IDs

• MDL Number: MFCD06335037
• PubChem SID: 162048375
• PubChem CID: 2113914

CALCULATED PROPERTIES

• Acid pKa: 14.083677
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5797677
• LogD (pH = 7.4): 1.5804085
• Log P: 1.5804168
• Molar Refractivity: 49.3297 cm^3
• Polarizability: 17.930696 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C
• Hydrophobicity(logP): 1.076

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%