4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbohydrazide

• ChemBase ID: 27384
• Molecular Formular: C10H14N2OS
• Molecular Mass: 210.29596
• Monoisotopic Mass: 210.08268408
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C10H14N2OS/c11-12-10(13)9-6-7-4-2-1-3-5-8(7)14-9/h6H,1-5,11H2,(H,12,13)
• InChIKey: APDQSPXWVVODJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbohydrazide
• IUPAC Traditional name: 4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbohydrazide
• Synonyms: 5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide; 5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylic acid hydrazide

Database IDs

• CAS Number: 588696-80-4
• MDL Number: MFCD03944753
• PubChem SID: 160990691
• PubChem CID: 3470425

CALCULATED PROPERTIES

• Acid pKa: 14.085715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.468905
• LogD (pH = 7.4): 2.4695458
• Log P: 2.4695542
• Molar Refractivity: 58.5317 cm^3
• Polarizability: 21.592752 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 2.194

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%