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

• ChemBase ID: 24815
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C10H12O2S/c11-10(12)9-6-7-4-2-1-3-5-8(7)13-9/h6H,1-5H2,(H,11,12)
• InChIKey: FUUKNDGHOIUHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40133-08-2
• MDL Number: MFCD01927322
• PubChem SID: 160988122
• PubChem CID: 3161245

CALCULATED PROPERTIES

• Acid pKa: 3.3695848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4563432
• LogD (pH = 7.4): 0.16256784
• Log P: 3.5729723
• Molar Refractivity: 52.2254 cm^3
• Polarizability: 19.676193 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.78

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%