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885698-94-2 molecular structure
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1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

ChemBase ID: 63287
Molecular Formular: C14H19BN2O2
Molecular Mass: 258.12386
Monoisotopic Mass: 258.15395826
SMILES and InChIs

SMILES:
c1(cccc2n(ncc12)C)B1OC(C)(C)C(C)(C)O1
Canonical SMILES:
Cn1ncc2c1cccc2B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C14H19BN2O2/c1-13(2)14(3,4)19-15(18-13)11-7-6-8-12-10(11)9-16-17(12)5/h6-9H,1-5H3
InChIKey:
OZHFBNULPUBRJF-UHFFFAOYSA-N

Cite this record

CBID:63287 http://www.chembase.cn/molecule-63287.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-indazole
IUPAC Traditional name
1-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
Synonyms
1-Methylindazole-4-boronic acid pinacol ester
1-Methyl-1H-indazole-4-boronic acid pinacol ester
CAS Number
885698-94-2
MDL Number
MFCD10700158
PubChem SID
162029026
PubChem CID
45480187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45480187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2688968  LogD (pH = 7.4) 3.2689 
Log P 3.2689  Molar Refractivity 80.9442 cm3
Polarizability 30.098074 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
84-89 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
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 expand Show data source
Safety Statements
22-24/25 expand Show data source
TSCA Listed
false 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
>95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C14H19BN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 725323 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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INTERNET

INTERNET

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