Home > Compound List > Compound details
879487-10-2 molecular structure
click picture or here to close

1-(propan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

ChemBase ID: 143107
Molecular Formular: C12H21BN2O2
Molecular Mass: 236.11834
Monoisotopic Mass: 236.16960832
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cnn(c1)C(C)C
Canonical SMILES:
CC(n1ncc(c1)B1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C12H21BN2O2/c1-9(2)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13/h7-9H,1-6H3
InChIKey:
OGYYMVGDKVJYSU-UHFFFAOYSA-N

Cite this record

CBID:143107 http://www.chembase.cn/molecule-143107.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC Traditional name
1-isopropyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Synonyms
1-Isopropyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-Isopropyl-1H-pyrazole-4-boronic acid pinacol ester
1-异丙基-4-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1H-吡唑
1-异丙基-1H-吡唑-4-硼酸频哪醇酯
CAS Number
879487-10-2
MDL Number
MFCD11867881
PubChem SID
162237329
PubChem CID
46738021

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
716243 external link Add to cart Please log in.
Data Source Data ID
PubChem 46738021 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.92987  LogD (pH = 7.4) 2.9298997 
Log P 2.9299  Molar Refractivity 73.7839 cm3
Polarizability 26.258438 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
36-44 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H21BN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 716243 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle