3-bromo-2-methyloct-2-en-4-yne

• ChemBase ID: 162861
• Molecular Formular: C9H13Br
• Molecular Mass: 201.10352
• Monoisotopic Mass: 200.02006242
• SMILES: C(=C(C#CCCC)Br)(C)C
• Canonical SMILES: CCCC#CC(=C(C)C)Br
• InChI: InChI=1S/C9H13Br/c1-4-5-6-7-9(10)8(2)3/h4-5H2,1-3H3
• InChIKey: LIXITEPLQHQSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methyloct-2-en-4-yne
• IUPAC Traditional name: 3-bromo-2-methyloct-2-en-4-yne
• Synonyms: 1-Bromo-6,6-dimethyl-2-hepten-4-yne

Database IDs

• CAS Number: 126764-15-6
• PubChem SID: 162256996
• PubChem CID: 71314241

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8878925
• LogD (pH = 7.4): 3.8878925
• Log P: 3.8878925
• Molar Refractivity: 50.9044 cm^3
• Polarizability: 18.61373 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B684165

1-Bromo-6,6-dimethyl-2-hepten-4-yne is a reactive metabolite of Terbinafine (T107500) in liver microsomes.

REFERENCES

• Hall, M., et al.: Arch. Dermatol., 133, 1213 (1997)
• Gupta, A., et al.: Clin. Exp. Dermatol., 23, 64 (1997)
• Humbert, H., et al.: Biopharm. Drug Dispos., 19, 417 (1997)
• Vickers, A., et al.: Drug Metab. Dispos., 27, 1029 (1997)