3-methyl-1-[2-(methylamino)ethyl]-1,2-dihydroquinoxalin-2-one dihydrochloride

• ChemBase ID: 246619
• Molecular Formular: C12H17Cl2N3O
• Molecular Mass: 290.18888
• Monoisotopic Mass: 289.07486754
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CCNC.Cl.Cl
• Canonical SMILES: CNCCn1c(=O)c(C)nc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C12H15N3O.2ClH/c1-9-12(16)15(8-7-13-2)11-6-4-3-5-10(11)14-9;;/h3-6,13H,7-8H2,1-2H3;2*1H
• InChIKey: DSIAYVOZYDEBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-(methylamino)ethyl]-1,2-dihydroquinoxalin-2-one dihydrochloride
• IUPAC Traditional name: 3-methyl-1-[2-(methylamino)ethyl]quinoxalin-2-one dihydrochloride
• Synonyms: 3-methyl-1-[2-(methylamino)ethyl]-1,2-dihydroquinoxalin-2-one dihydrochloride

Database IDs

• PubChem SID: 164302529
• PubChem CID: 71758035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3754559
• LogD (pH = 7.4): -1.0332408
• Log P: 0.7286179
• Molar Refractivity: 64.7949 cm^3
• Polarizability: 24.075312 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%