2,6-dimethyl 1,5-dibromonaphthalene-2,6-dicarboxylate

• ChemBase ID: 798186
• Molecular Formular: C14H10Br2O4
• Molecular Mass: 402.0348
• Monoisotopic Mass: 399.8945828
• SMILES: c1cc2c(c(c1C(=O)OC)Br)ccc(c2Br)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1Br)ccc(c2Br)C(=O)OC
• InChI: InChI=1S/C14H10Br2O4/c1-19-13(17)9-5-3-8-7(11(9)15)4-6-10(12(8)16)14(18)20-2/h3-6H,1-2H3
• InChIKey: AYNJKLGLVWJRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl 1,5-dibromonaphthalene-2,6-dicarboxylate
• IUPAC Traditional name: 2,6-dimethyl 1,5-dibromonaphthalene-2,6-dicarboxylate
• Synonyms: 1,5-dibromo-2,6-Naphthalenedicarboxylic acid dimethyl ester

Database IDs

• CAS Number: 59950-04-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5071816
• LogD (pH = 7.4): 4.5071816
• Log P: 4.5071816
• Molar Refractivity: 81.8044 cm^3
• Polarizability: 32.42573 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%