6,6-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase ID: 241718
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: c1(c(=O)[nH]c2c(c1)CC(CC2)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CC(C)(C)CCc2[nH]c1=O
• InChI: InChI=1S/C12H15NO3/c1-12(2)4-3-9-7(6-12)5-8(11(15)16)10(14)13-9/h5H,3-4,6H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: HPGVNQSYTFVGDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 6,6-dimethyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD20319876
• PubChem SID: 164297628
• PubChem CID: 64399733

CALCULATED PROPERTIES

• Acid pKa: 4.261347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.12083727
• LogD (pH = 7.4): -1.8508409
• Log P: 1.1399703
• Molar Refractivity: 60.5672 cm^3
• Polarizability: 22.641096 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 2.18

Product Information

• Purity: 95%