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330645-87-9 molecular structure
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hexafluoro-$l^{5}-phosphanuide; {[(6-chloro-1H-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium

ChemBase ID: 100168
Molecular Formular: C11H15ClF6N5OP
Molecular Mass: 413.6868802
Monoisotopic Mass: 413.06069376
SMILES and InChIs

SMILES:
[P-](F)(F)(F)(F)(F)F.n1(c2cc(ccc2nn1)Cl)OC(=[N+](C)C)N(C)C
Canonical SMILES:
F[P-](F)(F)(F)(F)F.Clc1ccc2c(c1)n(nn2)OC(=[N+](C)C)N(C)C
InChI:
InChI=1S/C11H15ClN5O.F6P/c1-15(2)11(16(3)4)18-17-10-7-8(12)5-6-9(10)13-14-17;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1
InChIKey:
ZHHGTMQHUWDEJF-UHFFFAOYSA-N

Cite this record

CBID:100168 http://www.chembase.cn/molecule-100168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexafluoro-$l^{5}-phosphanuide; {[(6-chloro-1H-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium
hexafluoro-λ5-phosphanuide; {[(6-chloro-1H-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium
IUPAC Traditional name
hexafluoro-$l^{5}-phosphanuide; {[(6-chloro-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium
{[(6-chloro-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium hexafluorophosphate
Synonyms
HCTU
O-(6-Chlorobenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate
1-[Bis(dimethylamino)methylen]-5-chlorobenzotriazolium 3-oxide hexafluorophosphate
N,N,N′,N′-Tetramethyl-O-(6-chloro-1H-benzotriazol-1-yl)uronium hexafluorophosphate
O-(6-Chlorobenzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate
1-[双(二甲氨基)亚甲基]-5-氯苯并三唑鎓 3-氧化物六氟磷酸酯
N,N,N′,N′-四甲基-O-(6-氯-1H-苯并三氮唑-1-基)脲六氟磷酸酯
O-(6-氯-1-苯并三氮唑-1-基)-N,N,N′,N′-四甲基脲六氟磷酸酯
CAS Number
330645-87-9
MDL Number
MFCD04973268
PubChem SID
162086903
24845786
PubChem CID
42624899

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42624899 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6410077  LogD (pH = 7.4) -1.6410073 
Log P -1.6410073  Molar Refractivity 92.0318 cm3
Polarizability 27.700012 Å3 Polar Surface Area 46.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185-190 °C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Impurities
≤0.5% water expand Show data source
Empirical Formula (Hill Notation)
C11H15ClF6N5OP expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 04936 external link
Other Notes
Tandem Oligonucleotide Synthesis on Solid-Phase Supports for the Production of Multiple Oligonucleotides6
Application
Reagent for: Synthesis of near-infrared pH activatable fluorescent probes1 Synthesis of human β-amyloid by Fmoc chemistry2 Stereoselective Horner-Wadsworth-Emmons olefination3 Covalent ligation of fluorescent peptides to quantum dots4 Alkylation of human telomere sequence5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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