ethyl 8-chloro-4-hydroxyquinoline-3-carboxylate

• ChemBase ID: 123003
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c(c2c(nc1)c(Cl)ccc2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1O)cccc2Cl
• InChI: InChI=1S/C12H10ClNO3/c1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13/h3-6H,2H2,1H3,(H,14,15)
• InChIKey: CVTZGJPEFPRNNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-chloro-4-hydroxyquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-chloro-4-hydroxyquinoline-3-carboxylate
• Synonyms: ethyl 8-chloro-4-hydroxyquinoline-3-carboxylate

Database IDs

• CAS Number: 73987-37-8
• PubChem SID: 162217356
• PubChem CID: 97160

CALCULATED PROPERTIES

• Acid pKa: 10.370785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.441655
• LogD (pH = 7.4): 3.4412107
• Log P: 3.4416647
• Molar Refractivity: 63.5389 cm^3
• Polarizability: 25.711496 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%