8-methyl-8H-thieno[2,3-b]indole-2-carboxylic acid

• ChemBase ID: 234731
• Molecular Formular: C12H9NO2S
• Molecular Mass: 231.27036
• Monoisotopic Mass: 231.03539953
• SMILES: c12c(cc(s2)C(=O)O)c2c(n1C)cccc2
• Canonical SMILES: OC(=O)c1cc2c(s1)n(c1c2cccc1)C
• InChI: InChI=1S/C12H9NO2S/c1-13-9-5-3-2-4-7(9)8-6-10(12(14)15)16-11(8)13/h2-6H,1H3,(H,14,15)
• InChIKey: JHFVKRLBHYSSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-8H-thieno[2,3-b]indole-2-carboxylic acid
• IUPAC Traditional name: 8-methylthieno[2,3-b]indole-2-carboxylic acid
• Synonyms: 8-methyl-8H-thieno[2,3-b]indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD03617757
• PubChem SID: 164290641
• PubChem CID: 2060232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1502924
• LogD (pH = 7.4): -0.1632358
• Log P: 3.2403295
• Molar Refractivity: 61.4395 cm^3
• Polarizability: 25.12884 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.397424

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.551

Product Information

• Purity: 95%