3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxylic acid

• ChemBase ID: 12875
• Molecular Formular: C13H10N2O3S
• Molecular Mass: 274.2951
• Monoisotopic Mass: 274.04121319
• SMILES: c1(cc2c(cc1)cc1c(n2)sc(c1N)C(=O)O)OC
• Canonical SMILES: COc1ccc2c(c1)nc1c(c2)c(c(s1)C(=O)O)N
• InChI: InChI=1S/C13H10N2O3S/c1-18-7-3-2-6-4-8-10(14)11(13(16)17)19-12(8)15-9(6)5-7/h2-5H,14H2,1H3,(H,16,17)
• InChIKey: PUIPQJNSZCRUCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxylic acid
• IUPAC Traditional name: 3-amino-7-methoxythieno[2,3-b]quinoline-2-carboxylic acid
• Synonyms: 3-Amino-7-methoxy-thieno[2,3-b]quinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD02590326
• PubChem SID: 160976182
• PubChem CID: 865130

CALCULATED PROPERTIES

• Acid pKa: 4.1068225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4127513
• LogD (pH = 7.4): -0.27179822
• Log P: 2.7304618
• Molar Refractivity: 71.4759 cm^3
• Polarizability: 28.431887 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false