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1233526-60-7 molecular structure
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1-cyclopentyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

ChemBase ID: 143421
Molecular Formular: C14H23BN2O2
Molecular Mass: 262.15562
Monoisotopic Mass: 262.18525839
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cnn(c1)C1CCCC1
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cnn(c1)C1CCCC1
InChI:
InChI=1S/C14H23BN2O2/c1-13(2)14(3,4)19-15(18-13)11-9-16-17(10-11)12-7-5-6-8-12/h9-10,12H,5-8H2,1-4H3
InChIKey:
OCBNABJVDPSMQY-UHFFFAOYSA-N

Cite this record

CBID:143421 http://www.chembase.cn/molecule-143421.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclopentyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC Traditional name
1-cyclopentyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Synonyms
1-Cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-Cyclopentyl-1H-pyrazole-4-boronic acid pinacol ester
1-环戊基-4-(4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷-2-基)-1H-吡唑
1-环戊基-1H-吡唑-4-硼酸频哪醇酯
CAS Number
1233526-60-7
MDL Number
MFCD13176540
PubChem SID
162237641
PubChem CID
56776730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
723584 external link Add to cart Please log in.
Data Source Data ID
PubChem 56776730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 3.3630702 
LogD (pH = 7.4) 3.3630996  Log P 3.3631 
Molar Refractivity 81.0297 cm3 Polarizability 29.212921 Å3
Polar Surface Area 36.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-44 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
22-24/25 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C14H23BN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 723584 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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