methyl 3-(4-oxo-1,4-dihydroquinolin-1-yl)propanoate

• ChemBase ID: 120213
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: n1(c2c(c(=O)cc1)cccc2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C13H13NO3/c1-17-13(16)7-9-14-8-6-12(15)10-4-2-3-5-11(10)14/h2-6,8H,7,9H2,1H3
• InChIKey: PLKFRMXSOYMSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-oxo-1,4-dihydroquinolin-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-oxoquinolin-1-yl)propanoate
• Synonyms: methyl 3-(4-oxoquinolin-1(4H)-yl)propanoate

Database IDs

• PubChem SID: 162214566
• PubChem CID: 53264529

CALCULATED PROPERTIES

• Acid pKa: 16.752731
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6465547
• LogD (pH = 7.4): 1.64675
• Log P: 1.6467525
• Molar Refractivity: 64.8066 cm^3
• Polarizability: 24.20878 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds