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154187-50-5 molecular structure
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methyl 2-methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate

ChemBase ID: 173169
Molecular Formular: C11H9F3N2O3
Molecular Mass: 274.1959696
Monoisotopic Mass: 274.05652682
SMILES and InChIs

SMILES:
c1cc(c(cc1C1(N=N1)C(F)(F)F)OC)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1OC)C1(N=N1)C(F)(F)F
InChI:
InChI=1S/C11H9F3N2O3/c1-18-8-5-6(3-4-7(8)9(17)19-2)10(15-16-10)11(12,13)14/h3-5H,1-2H3
InChIKey:
IPQMAVSSCOHEMO-UHFFFAOYSA-N

Cite this record

CBID:173169 http://www.chembase.cn/molecule-173169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate
IUPAC Traditional name
methyl 2-methoxy-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate
Synonyms
2-Methoxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoic Acid, Methyl Ester
CAS Number
154187-50-5
PubChem SID
164229079
PubChem CID
10038978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M269600 external link Add to cart
PubChem 10038978 external link
Data Source Data ID Price
TRC
M269600 external link Add to cart Please log in.
Data Source Data ID
PubChem 10038978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1094785  LogD (pH = 7.4) 3.1094785 
Log P 3.1094785  Molar Refractivity 58.2208 cm3
Polarizability 21.510727 Å3 Polar Surface Area 60.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colourless Oil expand Show data source
Storage Condition
Amber Vial, -20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M269600 external link
A photoaffinity reagent.

REFERENCES

REFERENCES

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  • • Hatanaka, Y. et al: Bioorg. Med. Chem., 2, 1367 (1994)
  • • Hatanaka, Y. et al: J. Org. Chem., 59, 383 (1994)
  • • Hatanaka, Y. et al: Bioorg. Med. Chem. 2, 1367 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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