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761446-44-0 molecular structure
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1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

ChemBase ID: 32573
Molecular Formular: C10H17BN2O2
Molecular Mass: 208.06518
Monoisotopic Mass: 208.13830819
SMILES and InChIs

SMILES:
c1(cnn(c1)C)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
Cn1ncc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h6-7H,1-5H3
InChIKey:
UCNGGGYMLHAMJG-UHFFFAOYSA-N

Cite this record

CBID:32573 http://www.chembase.cn/molecule-32573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC Traditional name
1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Synonyms
1-Methyl-4-pyrazole boronic acid pinacol ester
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-Methyl-1H-pyrazole-4-boronic acid, pinacol ester
1-Methyl-1H-pyrazole-4-boronic acid pinacol ester
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
2-(1-Methylpyrazol-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-methylpyrazole
1-Methyl-4-pyrazoleboronic acid pinacol ester
1-Methylpyrazole-4-boronic acid pinacol ester
1-甲基-1H-吡唑-4-硼酸频哪酯
1-甲基-4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1H-吡唑
1-甲基-4-吡唑硼酸频哪醇酯
1-甲基吡唑-4-硼酸频哪醇酯
CAS Number
761446-44-0
MDL Number
MFCD03789259
PubChem SID
160995880
24881568
PubChem CID
2773987

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1742656  LogD (pH = 7.4) 2.1742995 
Log P 2.1743  Molar Refractivity 64.6165 cm3
Polarizability 22.578596 Å3 Polar Surface Area 36.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-64 °C(lit.) expand Show data source
59-64°C expand Show data source
62.9-64.4°C expand Show data source
64-68°C expand Show data source
Hydrophobicity(logP)
1.785 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H17BN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 595314 external link
Packaging
1, 5, 25 g in glass bottle
Application
Reagent used for
• Suzuki-Miyaura cross-coupling reactions1,2,3
• Transesterification reactions4Reagent used for preparation of
• Aminothiazoles as γ-secretase modulators5
• Amino-pyrido-indol-carboxamides, as potential JAK2 inhibitors for myeloproliferative disorders therapy6
• Pyridine derivatives as TGF-β1 and activin A signalling inhibitors7
• MK-2461 analogs as inhibitors of c-Met kinase for the treatment of cancer8

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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