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

• ChemBase ID: 247348
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c12c(=O)cc([nH]c1ccc(c2)N)CC
• Canonical SMILES: CCc1cc(=O)c2c([nH]1)ccc(c2)N
• InChI: InChI=1S/C11H12N2O/c1-2-8-6-11(14)9-5-7(12)3-4-10(9)13-8/h3-6H,2,12H2,1H3,(H,13,14)
• InChIKey: IINGYUUWYAWXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-ethyl-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 6-amino-2-ethyl-1H-quinolin-4-one
• Synonyms: 6-amino-2-ethyl-1,4-dihydroquinolin-4-one

Database IDs

• PubChem SID: 164303258
• PubChem CID: 71758202

CALCULATED PROPERTIES

• Acid pKa: 11.491327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8366916
• LogD (pH = 7.4): 1.8454778
• Log P: 1.845599
• Molar Refractivity: 60.0622 cm^3
• Polarizability: 20.891132 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.195

Product Information

• Purity: 95%