1-cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 73955
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: n1(C2CCCCC2)cc(C(=O)O)c(=O)c2c1cccc2
• Canonical SMILES: OC(=O)c1cn(C2CCCCC2)c2c(c1=O)cccc2
• InChI: InChI=1S/C16H17NO3/c18-15-12-8-4-5-9-14(12)17(10-13(15)16(19)20)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,19,20)
• InChIKey: DTLUKEHVTWNAGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-cyclohexyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-Cyclohexyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 135906-00-2
• MDL Number: MFCD00277770
• PubChem SID: 162038874
• PubChem CID: 2729105

CALCULATED PROPERTIES

• Acid pKa: 6.3774877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.11829
• LogD (pH = 7.4): 2.111806
• Log P: 3.172376
• Molar Refractivity: 76.342 cm^3
• Polarizability: 28.747152 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-238°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%