2-ethyl-1,4-dihydroquinolin-4-one

• ChemBase ID: 242437
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(=O)cc([nH]c2c1cccc2)CC
• Canonical SMILES: CCc1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C11H11NO/c1-2-8-7-11(13)9-5-3-4-6-10(9)12-8/h3-7H,2H2,1H3,(H,12,13)
• InChIKey: YBKUKKHOCTXYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 2-ethyl-1H-quinolin-4-one
• Synonyms: 2-ethyl-1,4-dihydroquinolin-4-one

Database IDs

• MDL Number: MFCD12114553
• PubChem SID: 164298347
• PubChem CID: 10419657

CALCULATED PROPERTIES

• Acid pKa: 11.433024
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6744828
• LogD (pH = 7.4): 2.6744869
• Log P: 2.674525
• Molar Refractivity: 55.3618 cm^3
• Polarizability: 19.757753 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.31

Product Information

• Purity: 95%