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126764-15-6 molecular structure
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3-bromo-2-methyloct-2-en-4-yne

ChemBase ID: 162861
Molecular Formular: C9H13Br
Molecular Mass: 201.10352
Monoisotopic Mass: 200.02006242
SMILES and InChIs

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

Cite this record

CBID:162861 http://www.chembase.cn/molecule-162861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
126764-15-6
PubChem SID
162256996
PubChem CID
71314241

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B684165 external link Add to cart
PubChem 71314241 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71314241 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8878925  LogD (pH = 7.4) 3.8878925 
Log P 3.8878925  Molar Refractivity 50.9044 cm3
Polarizability 18.61373 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B684165 external link
1-Bromo-6,6-dimethyl-2-hepten-4-yne is a reactive metabolite of Terbinafine (T107500) in liver microsomes.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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