methyl 7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate

• ChemBase ID: 117851
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: c1(c(=O)[nH]c2c(c1)C(=O)CC(C2)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2C(=O)CC(Cc2[nH]c1=O)(C)C
• InChI: InChI=1S/C13H15NO4/c1-13(2)5-9-7(10(15)6-13)4-8(11(16)14-9)12(17)18-3/h4H,5-6H2,1-3H3,(H,14,16)
• InChIKey: CDAWYHPCOXBQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate
• IUPAC Traditional name: methyl 7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxylate
• Synonyms: methyl 7,7-dimethyl-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylate

Database IDs

• MDL Number: MFCD09439062
• PubChem SID: 162090818
• PubChem CID: 16653144

CALCULATED PROPERTIES

• Acid pKa: 10.308249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8519084
• LogD (pH = 7.4): 0.8514394
• Log P: 0.85191435
• Molar Refractivity: 66.0295 cm^3
• Polarizability: 24.835224 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.262

Product Information

• Purity: 95+%