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1029716-44-6 molecular structure
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1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

ChemBase ID: 32563
Molecular Formular: C13H23BN2O3
Molecular Mass: 266.14432
Monoisotopic Mass: 266.18017301
SMILES and InChIs

SMILES:
n1cc(cn1C(C)OCC)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
CCOC(n1ncc(c1)B1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C13H23BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h8-10H,7H2,1-6H3
InChIKey:
IZKVGEWCELXYRI-UHFFFAOYSA-N

Cite this record

CBID:32563 http://www.chembase.cn/molecule-32563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC Traditional name
1-(1-ethoxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Synonyms
1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
1-(1-Ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CAS Number
1029716-44-6
MDL Number
MFCD11857753
PubChem SID
160995870
PubChem CID
46736798

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7326834  LogD (pH = 7.4) 2.7326999 
Log P 2.7327  Molar Refractivity 80.0604 cm3
Polarizability 28.87726 Å3 Polar Surface Area 45.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C13H23BN2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001296 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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