ethyl 6-chloro-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 123023
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c(c2c(nc1)ccc(c2)Cl)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cc(cc2)Cl
• InChI: InChI=1S/C12H10ClNO3/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: ABZXBXREXPKTCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-chloro-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-chloro-4-hydroxyquinoline-3-carboxylate
• Synonyms: ethyl 6-chloro-4-hydroxyquinoline-3-carboxylate

Database IDs

• CAS Number: 70271-77-1
• MDL Number: MFCD00173342
• PubChem SID: 162217376
• PubChem CID: 718113

CALCULATED PROPERTIES

• Acid pKa: 10.287844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.44165
• LogD (pH = 7.4): 3.4411154
• Log P: 3.4416647
• Molar Refractivity: 63.5389 cm^3
• Polarizability: 25.685339 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%