3-amino-5H,6H,7H,8H-thieno[2,3-b]quinoline-2-carboxylic acid

• ChemBase ID: 36192
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(sc2c(c1N)cc1c(n2)CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1N)cc1c(n2)CCCC1
• InChI: InChI=1S/C12H12N2O2S/c13-9-7-5-6-3-1-2-4-8(6)14-11(7)17-10(9)12(15)16/h5H,1-4,13H2,(H,15,16)
• InChIKey: QGKHXXVKKOXGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5H,6H,7H,8H-thieno[2,3-b]quinoline-2-carboxylic acid
• IUPAC Traditional name: 3-amino-5H,6H,7H,8H-thieno[2,3-b]quinoline-2-carboxylic acid
• Synonyms: 3-Amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD00487242
• PubChem SID: 160999499
• PubChem CID: 1844747

CALCULATED PROPERTIES

• Acid pKa: 4.0979238
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5203246
• LogD (pH = 7.4): -0.16409199
• Log P: 2.9363267
• Molar Refractivity: 65.9929 cm^3
• Polarizability: 24.917377 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false