ethyl 6-fluoro-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 41631
• Molecular Formular: C12H10FNO3
• Molecular Mass: 235.2111032
• Monoisotopic Mass: 235.06447141
• SMILES: c1(c(c2c(nc1)ccc(c2)F)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C12H10FNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: LNPRCADPRULVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-fluoro-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-fluoro-4-hydroxyquinoline-3-carboxylate
• Synonyms: Ethyl 6-fluoro-4-hydroxyquinoline-3-carboxylate; Ethyl 6-fluoro-4-hydroxy-3-quinolinecarboxylate; 6-Fluoro-4-hydroxyquinoline-3-carboxylic acid ethyl ester; Ethyl 6-fluoro-4-hydroxyquinoline-3-carboxylate; 6-氟-4-羟基喹啉-3-羧酸乙酯

Database IDs

• CAS Number: 318-35-4
• MDL Number: MFCD00173345
• PubChem SID: 162046394
• PubChem CID: 710779

CALCULATED PROPERTIES

• Acid pKa: 10.395968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9803083
• LogD (pH = 7.4): 2.9798934
• Log P: 2.9803221
• Molar Refractivity: 58.9505 cm^3
• Polarizability: 23.490028 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 273-275°C; 320 - 323 °C; 320-323°C
• Partition Coefficient: 2.267

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95+%; 97%; 98%