ethyl 4-chloro-7-(hydroxymethyl)quinoline-3-carboxylate

• ChemBase ID: 300705
• Molecular Formular: C13H12ClNO3
• Molecular Mass: 265.69228
• Monoisotopic Mass: 265.05057093
• SMILES: CCOC(=O)c1cnc2cc(ccc2c1Cl)CO
• Canonical SMILES: CCOC(=O)c1cnc2c(c1Cl)ccc(c2)CO
• InChI: InChI=1S/C13H12ClNO3/c1-2-18-13(17)10-6-15-11-5-8(7-16)3-4-9(11)12(10)14/h3-6,16H,2,7H2,1H3
• InChIKey: UUWWBCZHBVXSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-7-(hydroxymethyl)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-7-(hydroxymethyl)quinoline-3-carboxylate
• Synonyms: 4-Chloro-7-methoxyquinoline-3-carboxylic acid ethyl ester; Ethyl 4-chloro-7-methoxyquinoline-3-carboxylate

Database IDs

• CAS Number: 77156-85-5
• MDL Number: MFCD02217815

CALCULATED PROPERTIES

• Acid pKa: 14.8144455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3278253
• LogD (pH = 7.4): 2.3278797
• Log P: 2.3278804
• Molar Refractivity: 68.3739 cm^3
• Polarizability: 27.563362 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%