6-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 123025
• Molecular Formular: C12H10ClNO3
• Molecular Mass: 251.6657
• Monoisotopic Mass: 251.03492087
• SMILES: c1(c(=O)c2c(n(c1)CC)ccc(c2)Cl)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1ccc(c2)Cl
• InChI: InChI=1S/C12H10ClNO3/c1-2-14-6-9(12(16)17)11(15)8-5-7(13)3-4-10(8)14/h3-6H,2H2,1H3,(H,16,17)
• InChIKey: YVRGGPBWRTYCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 6-chloro-1-ethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD00206329
• PubChem SID: 162217378
• PubChem CID: 2806356

CALCULATED PROPERTIES

• Acid pKa: 5.90767
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1906362
• LogD (pH = 7.4): 0.8318376
• Log P: 2.3339581
• Molar Refractivity: 64.8812 cm^3
• Polarizability: 24.038967 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.81

Product Information

• Purity: 95%