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162227-13-6 molecular structure
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(5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-yn-1-ol

ChemBase ID: 171343
Molecular Formular: C21H25NO
Molecular Mass: 307.4293
Monoisotopic Mass: 307.19361443
SMILES and InChIs

SMILES:
c12c(cccc1CN(C/C=C/C#CC(CO)(C)C)C)cccc2
Canonical SMILES:
OCC(C#C/C=C/CN(Cc1cccc2c1cccc2)C)(C)C
InChI:
InChI=1S/C21H25NO/c1-21(2,17-23)14-7-4-8-15-22(3)16-19-12-9-11-18-10-5-6-13-20(18)19/h4-6,8-13,23H,15-17H2,1-3H3/b8-4+
InChIKey:
GPEJUKJZTGFNKY-XBXARRHUSA-N

Cite this record

CBID:171343 http://www.chembase.cn/molecule-171343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-yn-1-ol
IUPAC Traditional name
(5E)-2,2-dimethyl-7-[methyl(naphthalen-1-ylmethyl)amino]hept-5-en-3-yn-1-ol
Synonyms
(5E)-2,2-Dimethyl-7-[methyl(1-naphthalenylmethyl)amino]-5-hepten-3-yn-1-ol
Hydroxy Terbinafine
CAS Number
162227-13-6
PubChem SID
164227253
PubChem CID
21917706

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H956160 external link Add to cart
PubChem 21917706 external link
Data Source Data ID Price
TRC
H956160 external link Add to cart Please log in.
Data Source Data ID
PubChem 21917706 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.145563  H Acceptors
H Donor LogD (pH = 5.5) 1.0772005 
LogD (pH = 7.4) 2.6976986  Log P 4.2467117 
Molar Refractivity 99.8499 cm3 Polarizability 39.04012 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H956160 external link
A metabolite of Terbinafine, an orally active, antimycotic allylamine related to naftifine. A specfic inhibitor of squalene epoxidase, a key enzyme in fungal ergosterol biosynthesis.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gazinger, U., et al.: Proc. 13th Int. Congr. Chemother., 6, 116/52 (1983)
  • • Shadomy, S., et al.: Sabouraudia, 23, 125 (1983)
  • • Evans, E.G.V., et al.: Brit. Med. J., 318, 1031 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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