8-methylthieno[2,3-b]quinoline-2-carboxylic acid

• ChemBase ID: 12838
• Molecular Formular: C13H9NO2S
• Molecular Mass: 243.28106
• Monoisotopic Mass: 243.03539953
• SMILES: c1cc(c2c(c1)cc1c(n2)sc(c1)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc2c(s1)nc1c(c2)cccc1C
• InChI: InChI=1S/C13H9NO2S/c1-7-3-2-4-8-5-9-6-10(13(15)16)17-12(9)14-11(7)8/h2-6H,1H3,(H,15,16)
• InChIKey: GAKUIFOTAALGHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methylthieno[2,3-b]quinoline-2-carboxylic acid
• IUPAC Traditional name: 8-methylthieno[2,3-b]quinoline-2-carboxylic acid
• Synonyms: 8-Methyl-thieno[2,3-b]quinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD02228298
• PubChem SID: 160976145
• PubChem CID: 865767

CALCULATED PROPERTIES

• Acid pKa: 3.0544043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5488724
• LogD (pH = 7.4): 0.2665025
• Log P: 2.7452266
• Molar Refractivity: 65.3535 cm^3
• Polarizability: 26.558128 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false