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

• ChemBase ID: 279990
• Molecular Formular: C16H11NO5
• Molecular Mass: 297.26224
• Monoisotopic Mass: 297.06372246
• SMILES: c12nc(cc(c1cc1c(c2)OCCO1)C(=O)O)c1occc1
• Canonical SMILES: OC(=O)c1cc(nc2c1cc1OCCOc1c2)c1ccco1
• InChI: InChI=1S/C16H11NO5/c18-16(19)10-6-12(13-2-1-3-20-13)17-11-8-15-14(7-9(10)11)21-4-5-22-15/h1-3,6-8H,4-5H2,(H,18,19)
• InChIKey: RKRYXLHTUMCIHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445165
• PubChem SID: 164335900
• PubChem CID: 16228581

CALCULATED PROPERTIES

• Acid pKa: 3.5733986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.47350812
• LogD (pH = 7.4): -0.9573447
• Log P: 2.3949382
• Molar Refractivity: 75.348 cm^3
• Polarizability: 31.400944 Å^3
• Polar Surface Area: 81.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.092

Product Information

• Purity: 95%