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857530-80-4 molecular structure
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3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

ChemBase ID: 80047
Molecular Formular: C11H19BN2O2
Molecular Mass: 222.09176
Monoisotopic Mass: 222.15395826
SMILES and InChIs

SMILES:
O1B(c2c([nH]nc2C)C)OC(C1(C)C)(C)C
Canonical SMILES:
Cc1[nH]nc(c1B1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C11H19BN2O2/c1-7-9(8(2)14-13-7)12-15-10(3,4)11(5,6)16-12/h1-6H3,(H,13,14)
InChIKey:
GNUDAJTUCJEBEI-UHFFFAOYSA-N

Cite this record

CBID:80047 http://www.chembase.cn/molecule-80047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC Traditional name
3,5-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Synonyms
3,5-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester
3,5-Dimethylpyrazole-4-boronic acid, pinacol ester
3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2dioxaborolan-2-yl)-1H-pyrazole
3,5-Dimethyl-4-pyrazoleboronic acid pinacol ester
3,5-Dimethylpyrazole-4-boronic acid pinacol ester
3,5-二甲基-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)-1H-吡唑
3,5-二甲基-4-吡唑硼酸频哪醇酯
3,5-二甲基吡唑-4-硼酸频那醇酯
CAS Number
857530-80-4
MDL Number
MFCD05663852
PubChem SID
162067167
24882751
PubChem CID
16217713

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.603686  H Acceptors
H Donor LogD (pH = 5.5) 2.4116082 
LogD (pH = 7.4) 2.4102416  Log P 2.4129 
Molar Refractivity 59.1417 cm3 Polarizability 24.340788 Å3
Polar Surface Area 47.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-168 °C(lit.) 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H19BN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 636010 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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