2-bromo-1,4-dimethoxy-3-methylnaphthalene

• ChemBase ID: 162855
• Molecular Formular: C13H13BrO2
• Molecular Mass: 281.14512
• Monoisotopic Mass: 280.00989166
• SMILES: c1ccc2c(c1)c(c(c(c2OC)C)Br)OC
• Canonical SMILES: COc1c(C)c(Br)c(c2c1cccc2)OC
• InChI: InChI=1S/C13H13BrO2/c1-8-11(14)13(16-3)10-7-5-4-6-9(10)12(8)15-2/h4-7H,1-3H3
• InChIKey: PWXIIJPKDYZUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,4-dimethoxy-3-methylnaphthalene
• IUPAC Traditional name: 2-bromo-1,4-dimethoxy-3-methylnaphthalene
• Synonyms: 2-Bromo-1,4-dimethoxy-3-methylnaphthalene; 2-Bromo-3-methyl-1,4-dimethoxynaphthalene; NSC 157901; 2-Bromo-1,4-dimethoxy-3-methyl-naphthalene

Database IDs

• CAS Number: 53772-33-1
• PubChem SID: 162256990
• PubChem CID: 292240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.929554
• LogD (pH = 7.4): 3.929554
• Log P: 3.929554
• Molar Refractivity: 68.0986 cm^3
• Polarizability: 27.321606 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B684100

Used in the preparation of vitamin K2.