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

• ChemBase ID: 60744
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)(C)C)C(=O)O
• Canonical SMILES: O=C1CC(C)(C)Cc2c1cc(C(=O)O)c(=O)[nH]2
• InChI: InChI=1S/C12H13NO4/c1-12(2)4-8-6(9(14)5-12)3-7(11(16)17)10(15)13-8/h3H,4-5H2,1-2H3,(H,13,15)(H,16,17)
• InChIKey: MQRMDFYECNBBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxylic acid
• Synonyms: 7,7-Dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydro-quinoline-3-carboxylic acid; 7,7-Dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Database IDs

• CAS Number: 106551-79-5
• MDL Number: MFCD08692072
• PubChem SID: 162026485
• PubChem CID: 13572415

CALCULATED PROPERTIES

• Acid pKa: 3.988368
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0479672
• LogD (pH = 7.4): -2.6931388
• Log P: 0.47268698
• Molar Refractivity: 61.2604 cm^3
• Polarizability: 22.766205 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.998
• Hydrophobicity(logP): 0.886

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%