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113274-80-9 molecular structure
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11-{4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}undecanoic acid

ChemBase ID: 179010
Molecular Formular: C19H25F3N2O2
Molecular Mass: 370.4092096
Monoisotopic Mass: 370.18681271
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCCCCCCCCCC(=O)O)C1(N=N1)C(F)(F)F
Canonical SMILES:
OC(=O)CCCCCCCCCCc1ccc(cc1)C1(N=N1)C(F)(F)F
InChI:
InChI=1S/C19H25F3N2O2/c20-19(21,22)18(23-24-18)16-13-11-15(12-14-16)9-7-5-3-1-2-4-6-8-10-17(25)26/h11-14H,1-10H2,(H,25,26)
InChIKey:
MGTCSIXGLCFXSR-UHFFFAOYSA-N

Cite this record

CBID:179010 http://www.chembase.cn/molecule-179010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
11-{4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl}undecanoic acid
IUPAC Traditional name
11-{4-[3-(trifluoromethyl)diazirin-3-yl]phenyl}undecanoic acid
Synonyms
11-(4-(3-(trifluoromethyl)diazirinyl)phenyl)undecanoic Acid
4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzeneundecanoic Acid
CAS Number
113274-80-9
PubChem SID
164234920
PubChem CID
195003

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T791295 external link Add to cart
PubChem 195003 external link
Data Source Data ID Price
TRC
T791295 external link Add to cart Please log in.
Data Source Data ID
PubChem 195003 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9520197  H Acceptors
H Donor LogD (pH = 5.5) 6.2467337 
LogD (pH = 7.4) 4.4875984  Log P 6.9025393 
Molar Refractivity 92.4489 cm3 Polarizability 34.9215 Å3
Polar Surface Area 62.02 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

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 - T791295 external link
4-[3-(Trifluoromethyl)-3H-diazirin-3-yl]benzeneundecanoic acid is a phenyldiazirine derivative used in the synthesis of photoaffinity ligands.

REFERENCES

REFERENCES

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  • • Falchetto, R., et al.: J. Biol. Chem., 266, 2930 (1991)
  • • Weber, P., et al.: J. Peptide Res., 49, 375 (1991)
  • • Ploug, M., et a.: Biochemistry, 37, 3612 (1991)
  • • Sadakane, Y., et al.: Photomed. Photobiol., 25, 35 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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