methyl 2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetate

• ChemBase ID: 124297
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C13H13NO3/c1-9-7-12(15)10-5-3-4-6-11(10)14(9)8-13(16)17-2/h3-7H,8H2,1-2H3
• InChIKey: HWOKPJBJILOLCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-methyl-4-oxo-1,4-dihydroquinolin-1-yl)acetate
• IUPAC Traditional name: methyl 2-(2-methyl-4-oxoquinolin-1-yl)acetate
• Synonyms: methyl 2-(2-methyl-4-oxoquinolin-1(4H)-yl)acetate

Database IDs

• PubChem SID: 162218650
• PubChem CID: 43840103

CALCULATED PROPERTIES

• Acid pKa: 17.026146
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6118122
• LogD (pH = 7.4): 1.6118125
• Log P: 1.6118125
• Molar Refractivity: 65.9263 cm^3
• Polarizability: 24.208069 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds