6,7-dimethyl-2-phenyl-1,2,3,4-tetrahydroquinoxaline

• ChemBase ID: 282076
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: N1c2c(NCC1c1ccccc1)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2NCC(Nc2cc1C)c1ccccc1
• InChI: InChI=1S/C16H18N2/c1-11-8-14-15(9-12(11)2)18-16(10-17-14)13-6-4-3-5-7-13/h3-9,16-18H,10H2,1-2H3
• InChIKey: UWFCJOGHRJPWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-2-phenyl-1,2,3,4-tetrahydroquinoxaline
• IUPAC Traditional name: 6,7-dimethyl-2-phenyl-1,2,3,4-tetrahydroquinoxaline
• Synonyms: 6,7-dimethyl-2-phenyl-1,2,3,4-tetrahydroquinoxaline

Database IDs

• MDL Number: MFCD16990733
• PubChem SID: 180667607
• PubChem CID: 50987624

CALCULATED PROPERTIES

• Acid pKa: 19.487822
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4559844
• LogD (pH = 7.4): 3.5569081
• Log P: 3.55836
• Molar Refractivity: 78.8418 cm^3
• Polarizability: 28.72576 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.442

Product Information

• Purity: 95%