6-bromo-1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline

• ChemBase ID: 92568
• Molecular Formular: C10H13BrN2
• Molecular Mass: 241.12762
• Monoisotopic Mass: 240.02621043
• SMILES: N1(c2c(cc(cc2)Br)N(CC1)C)C
• Canonical SMILES: Brc1ccc2c(c1)N(C)CCN2C
• InChI: InChI=1S/C10H13BrN2/c1-12-5-6-13(2)10-7-8(11)3-4-9(10)12/h3-4,7H,5-6H2,1-2H3
• InChIKey: BVWZHBZUOICVIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline
• IUPAC Traditional name: 6-bromo-1,4-dimethyl-2,3-dihydroquinoxaline
• Synonyms: 6-bromo-1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline; 6-Bromo-1,4-dimethyl-1,2,3,4-tetrahydroquinoxaline 97%

Database IDs

• CAS Number: 876728-35-7
• MDL Number: MFCD08271891
• PubChem SID: 162079266
• PubChem CID: 18525730

CALCULATED PROPERTIES

• Log P: 2.7865613
• Molar Refractivity: 60.569 cm^3
• Polarizability: 21.997343 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7855186
• LogD (pH = 7.4): 2.7865481

PROPERTIES

Physical Property

• Melting Point: 52-54.5°C

Product Information

• Purity: 97%