7-(thiophen-2-yl)-2H,3H-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid

• ChemBase ID: 279801
• Molecular Formular: C16H11NO4S
• Molecular Mass: 313.32784
• Monoisotopic Mass: 313.04087884
• SMILES: c12nc(cc(c1cc1c(c2)OCCO1)C(=O)O)c1sccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cc1OCCOc1c2)c1cccs1
• InChI: InChI=1S/C16H11NO4S/c18-16(19)10-6-12(15-2-1-5-22-15)17-11-8-14-13(7-9(10)11)20-3-4-21-14/h1-2,5-8H,3-4H2,(H,18,19)
• InChIKey: KFQATEOFTMUMAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(thiophen-2-yl)-2H,3H-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
• IUPAC Traditional name: 7-(thiophen-2-yl)-2H,3H-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
• Synonyms: 7-thien-2-yl-2,3-dihydro[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid

Database IDs

• MDL Number: MFCD06752905
• PubChem SID: 164335711
• PubChem CID: 3162461

CALCULATED PROPERTIES

• Acid pKa: 3.5792892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1938025
• LogD (pH = 7.4): -0.23925187
• Log P: 3.1118395
• Molar Refractivity: 79.847 cm^3
• Polarizability: 33.18794 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.59

Product Information

• Purity: 95%