ethyl 8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

• ChemBase ID: 41842
• Molecular Formular: C13H11NO5
• Molecular Mass: 261.23014
• Monoisotopic Mass: 261.06372246
• SMILES: c1(c(c2c(nc1)cc1c(c2)OCO1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc1c(c2)OCO1
• InChI: InChI=1S/C13H11NO5/c1-2-17-13(16)8-5-14-9-4-11-10(18-6-19-11)3-7(9)12(8)15/h3-5H,2,6H2,1H3,(H,14,15)
• InChIKey: VZKWWMFVWHSLHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
• IUPAC Traditional name: ethyl 8-hydroxy-2H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
• Synonyms: Ethyl 8-hydroxy[1,3]dioxolo[4,5-g]quinoline-7-carboxylate

Database IDs

• CAS Number: 14205-65-3
• MDL Number: MFCD00173400
• PubChem SID: 162046605
• PubChem CID: 84257

CALCULATED PROPERTIES

• Acid pKa: 10.6949215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4607563
• LogD (pH = 7.4): 2.4606354
• Log P: 2.4608536
• Molar Refractivity: 64.501 cm^3
• Polarizability: 26.301155 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 311 - 313 (dec) °C; 311-313°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%