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330641-16-2 molecular structure
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tetrafluoroboranuide; {[(6-chloro-1H-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium

ChemBase ID: 100169
Molecular Formular: C11H15BClF4N5O
Molecular Mass: 355.5273128
Monoisotopic Mass: 355.09943109
SMILES and InChIs

SMILES:
n1(c2cc(ccc2nn1)Cl)OC(=[N+](C)C)N(C)C.[B-](F)(F)(F)F
Canonical SMILES:
F[B-](F)(F)F.Clc1ccc2c(c1)n(nn2)OC(=[N+](C)C)N(C)C
InChI:
InChI=1S/C11H15ClN5O.BF4/c1-15(2)11(16(3)4)18-17-10-7-8(12)5-6-9(10)13-14-17;2-1(3,4)5/h5-7H,1-4H3;/q+1;-1
InChIKey:
GBGVQFJZGHBZMC-UHFFFAOYSA-N

Cite this record

CBID:100169 http://www.chembase.cn/molecule-100169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrafluoroboranuide; {[(6-chloro-1H-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium
IUPAC Traditional name
{[(6-chloro-1,2,3-benzotriazol-1-yl)oxy](dimethylamino)methylidene}dimethylazanium tetrafluoroborate
Synonyms
1-[Bis(dimethylamino)methylen]-5-chlorobenzotriazolium 3-oxide tetrafluoroborate
N,N,N′,N′-Tetramethyl-O-(6-chloro-1H-benzotriazol-1-yl)uronium tetrafluoroborate
O-(6-Chlorobenzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium tetrafluoroborate
TCTU
O-(6-Chlorobenzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate
1-[双(二甲氨基)亚甲基]-5-氯苯并三唑鎓 3-氧化物 四氟硼酸酯
6-氯苯并三氮唑-1,1,3,3-四甲基脲 四氟硼酸酯
多肽试剂 TCTU 四氟硼酸酯
CAS Number
330641-16-2
MDL Number
MFCD04973270
PubChem SID
162087766
24887260
PubChem CID
24898642

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24898642 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

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant/Flammable expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.5% (HPLC) expand Show data source
98% expand Show data source
Impurities
≤0.5% water expand Show data source
Empirical Formula (Hill Notation)
C11H15BClF4N5O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 78133 external link
Packaging
5, 25, 100 g in poly bottle
Application
Coupling reagent for:
• Synthesis via plate-based multiple parallel centrifugation synthesizer1
• Solid-phase synthesis of cyclic gramicidin analogs2
• Comparison of automatic multiple peptide synthesizers3
• Solid-phase peptide coupling with lack of racemization4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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