ethyl 4-chloroquinoline-3-carboxylate

• ChemBase ID: 41844
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: c1(c(c2c(nc1)cccc2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)cccc2
• InChI: InChI=1S/C12H10ClNO2/c1-2-16-12(15)9-7-14-10-6-4-3-5-8(10)11(9)13/h3-7H,2H2,1H3
• InChIKey: DWXQUAHMZWZXHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloroquinoline-3-carboxylate
• Synonyms: Ethyl 4-chloro-3-quinolinecarboxylate; ethyl 4-chloroquinoline-3-carboxylate; 4-Chloroquinoline-3-carboxylic acid ethyl ester; Ethyl 4-chloroquinoline-3-carboxylate; 4-氯喹啉-3-甲基乙酯

Database IDs

• CAS Number: 13720-94-0
• MDL Number: MFCD00173407
• PubChem SID: 162046607
• PubChem CID: 268963

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.095096
• LogD (pH = 7.4): 3.0952284
• Log P: 3.09523
• Molar Refractivity: 61.558 cm^3
• Polarizability: 25.100128 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C; 46 - 48 °C; 46-48°C
• Hydrophobicity(logP): 2.982

Safety Information

• Storage Condition: Store under N2, Hygroscopic
• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: >95%; 95%; 96%