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

• ChemBase ID: 123197
• Molecular Formular: C17H12N2O4
• Molecular Mass: 308.28818
• Monoisotopic Mass: 308.07970687
• SMILES: c12nc(cc(c1cc1c(c2)OCCO1)C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cc1OCCOc1c2)c1cccnc1
• InChI: InChI=1S/C17H12N2O4/c20-17(21)12-6-13(10-2-1-3-18-9-10)19-14-8-16-15(7-11(12)14)22-4-5-23-16/h1-3,6-9H,4-5H2,(H,20,21)
• InChIKey: KCADBOFODJKLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444880
• PubChem SID: 162217550
• PubChem CID: 16228313

CALCULATED PROPERTIES

• Acid pKa: 3.4988909
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.29645243
• LogD (pH = 7.4): -1.1880788
• Log P: 1.259612
• Molar Refractivity: 80.8002 cm^3
• Polarizability: 33.62977 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.299

Product Information

• Purity: 95%