3-(diethylamino)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 233076
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c(c(=O)[nH]c2c1cccc2)N(CC)CC
• Canonical SMILES: CCN(c1nc2ccccc2[nH]c1=O)CC
• InChI: InChI=1S/C12H15N3O/c1-3-15(4-2)11-12(16)14-10-8-6-5-7-9(10)13-11/h5-8H,3-4H2,1-2H3,(H,14,16)
• InChIKey: FWXDYUZYHZDPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-(diethylamino)-1H-quinoxalin-2-one
• Synonyms: 3-(diethylamino)quinoxalin-2(1H)-one

Database IDs

• MDL Number: MFCD04631666
• PubChem SID: 164288986
• PubChem CID: 2410719

CALCULATED PROPERTIES

• Acid pKa: 11.053527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6347336
• LogD (pH = 7.4): 1.6348279
• Log P: 1.6349218
• Molar Refractivity: 66.9143 cm^3
• Polarizability: 23.684706 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 2.184

Product Information

• Purity: 95%