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1104637-36-6 molecular structure
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2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

ChemBase ID: 141580
Molecular Formular: C8H12BNO4
Molecular Mass: 196.99618
Monoisotopic Mass: 197.08593827
SMILES and InChIs

SMILES:
B1(OC(=O)CN(CC(=O)O1)C)C1CC1
Canonical SMILES:
CN1CC(=O)OB(OC(=O)C1)C1CC1
InChI:
InChI=1S/C8H12BNO4/c1-10-4-7(11)13-9(6-2-3-6)14-8(12)5-10/h6H,2-5H2,1H3
InChIKey:
LLXFTRDFBQZFSN-UHFFFAOYSA-N

Cite this record

CBID:141580 http://www.chembase.cn/molecule-141580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
IUPAC Traditional name
2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Synonyms
Methyliminodiacetic acid anhydride
Cyclopropylboronic acid methyliminodiacetic acid anhydride
Cyclopropylboronic acid MIDA ester
环丙基硼酸甲基亚氨基二乙酸酐
环丙基硼酸甲基亚氨基二乙酸酯
CAS Number
1104637-36-6
MDL Number
MFCD11215247
PubChem SID
162235814
PubChem CID
44138342

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
697311 external link Add to cart Please log in.
Data Source Data ID
PubChem 44138342 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.097976  LogD (pH = 7.4) 1.1041211 
Log P 1.1042  Molar Refractivity 42.985 cm3
Polarizability 19.117105 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
183-193 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H12BNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 697311 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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