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148893-10-1 molecular structure
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[bis(dimethylamino)methylidene](3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxidanium; hexafluoro-λ5-phosphanuide

ChemBase ID: 61934
Molecular Formular: C10H15F6N6OP
Molecular Mass: 380.2298802
Monoisotopic Mass: 380.09491508
SMILES and InChIs

SMILES:
N(C(=[O+]n1nnc2c1nccc2)N(C)C)(C)C.[P-](F)(F)(F)(F)(F)F
Canonical SMILES:
F[P-](F)(F)(F)(F)F.CN(C(=[O+]n1nnc2c1nccc2)N(C)C)C
InChI:
InChI=1S/C10H15N6O.F6P/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1
InChIKey:
JNWBBCNCSMBKNE-UHFFFAOYSA-N

Cite this record

CBID:61934 http://www.chembase.cn/molecule-61934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[bis(dimethylamino)methylidene](3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxidanium; hexafluoro-λ5-phosphanuide
[bis(dimethylamino)methylidene](3H-[1,2,3]triazolo[4,5-b]pyridin-3-yl)oxidanium; hexafluoro-$l^{5}-phosphanuide
IUPAC Traditional name
[bis(dimethylamino)methylidene][1,2,3]triazolo[4,5-b]pyridin-3-yloxidanium hexafluorophosphate
[bis(dimethylamino)methylidene][1,2,3]triazolo[4,5-b]pyridin-3-yloxidanium; hexafluoro-$l^{5}-phosphanuide
Synonyms
O-(7-Azabenzotriazol-1-yl)-N,N,N,N-tetramethyl uronium hexafluorophosphate
O-(7-Aza-1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate
CAS Number
148893-10-1
MDL Number
MFCD00274639
PubChem SID
162027673
PubChem CID
9886157

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9886157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3281457  LogD (pH = 7.4) -1.3281457 
Log P -1.3281457  Molar Refractivity 85.7745 cm3
Polarizability 24.279549 Å3 Polar Surface Area 84.22 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 185°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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