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1104637-37-7 molecular structure
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2-cyclobutyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

ChemBase ID: 143243
Molecular Formular: C9H14BNO4
Molecular Mass: 211.02276
Monoisotopic Mass: 211.10158833
SMILES and InChIs

SMILES:
B1(OC(=O)CN(CC(=O)O1)C)C1CCC1
Canonical SMILES:
CN1CC(=O)OB(OC(=O)C1)C1CCC1
InChI:
InChI=1S/C9H14BNO4/c1-11-5-8(12)14-10(7-3-2-4-7)15-9(13)6-11/h7H,2-6H2,1H3
InChIKey:
FRGMPYGRMJGPAV-UHFFFAOYSA-N

Cite this record

CBID:143243 http://www.chembase.cn/molecule-143243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclobutyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
IUPAC Traditional name
2-cyclobutyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Synonyms
Cyclobutylboronic acid MIDA ester
环丁基硼酸 MIDA 酯
CAS Number
1104637-37-7
MDL Number
MFCD15144797
PubChem SID
162237464
PubChem CID
71310906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
710040 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4942759  LogD (pH = 7.4) 1.500421 
Log P 1.5005  Molar Refractivity 47.586 cm3
Polarizability 20.944246 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
187-191 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C9H14BNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 710040 external link
Packaging
1, 5 g in glass bottle
Application
MIDA boronates as stable boronic acid surrogates for classically challenging cross-couplingsRepresentative Applications of MIDA boronates

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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