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83012-10-6 molecular structure
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2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-1-ium-1-olate

ChemBase ID: 815322
Molecular Formular: C17H10F6N2O
Molecular Mass: 372.2645192
Monoisotopic Mass: 372.06973227
SMILES and InChIs

SMILES:
[n+]1(c(cccc1)Cc1c2c(c(ccc2)C(F)(F)F)nc(c1)C(F)(F)F)[O-]
Canonical SMILES:
[O-][n+]1ccccc1Cc1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C17H10F6N2O/c18-16(19,20)13-6-3-5-12-10(8-11-4-1-2-7-25(11)26)9-14(17(21,22)23)24-15(12)13/h1-7,9H,8H2
InChIKey:
IWTFZQWLOJYLRU-UHFFFAOYSA-N

Cite this record

CBID:815322 http://www.chembase.cn/molecule-815322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-1-ium-1-olate
IUPAC Traditional name
2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]methyl}pyridin-1-ium-1-olate
Synonyms
2-((2,8-bis(trifluoromethyl)quinolin-4-yl)methyl)pyridine 1-oxide
CAS Number
83012-10-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37586 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.81204  LogD (pH = 7.4) 3.8120658 
Log P 3.812066  Molar Refractivity 82.273 cm3
Polarizability 30.176128 Å3 Polar Surface Area 39.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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