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909649-09-8 molecular structure
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1,6-naphthyridin-5-yl trifluoromethanesulfonate

ChemBase ID: 61491
Molecular Formular: C9H5F3N2O3S
Molecular Mass: 278.2078096
Monoisotopic Mass: 277.99729769
SMILES and InChIs

SMILES:
c1ccc2c(n1)ccnc2OS(=O)(=O)C(F)(F)F
Canonical SMILES:
O=S(=O)(C(F)(F)F)Oc1nccc2c1cccn2
InChI:
InChI=1S/C9H5F3N2O3S/c10-9(11,12)18(15,16)17-8-6-2-1-4-13-7(6)3-5-14-8/h1-5H
InChIKey:
JEFYTZPTJXLZSK-UHFFFAOYSA-N

Cite this record

CBID:61491 http://www.chembase.cn/molecule-61491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,6-naphthyridin-5-yl trifluoromethanesulfonate
IUPAC Traditional name
1,6-naphthyridin-5-yl trifluoromethanesulfonate
Synonyms
1,6-Naphthyridin-5-yl trifluoromethanesulfonate
CAS Number
909649-09-8
MDL Number
MFCD08567948
PubChem SID
162027232
PubChem CID
44890805

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 44890805 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7034616  LogD (pH = 7.4) 2.7182045 
Log P 2.718396  Molar Refractivity 53.3197 cm3
Polarizability 22.235481 Å3 Polar Surface Area 69.15 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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