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67826-92-0 molecular structure
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bis([(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane); [2-(dimethylamino)ethyl]dimethylamine

ChemBase ID: 150664
Molecular Formular: C26H54B2N2
Molecular Mass: 416.34236
Monoisotopic Mass: 416.44731054
SMILES and InChIs

SMILES:
B[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.B[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.CN(C)CCN(C)C
Canonical SMILES:
B[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.B[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.CN(CCN(C)C)C
InChI:
InChI=1S/2C10H19B.C6H16N2/c2*1-6-8-4-7(5-9(6)11)10(8,2)3;1-7(2)5-6-8(3)4/h2*6-9H,4-5,11H2,1-3H3;5-6H2,1-4H3/t2*6-,7+,8-,9-;/m00./s1
InChIKey:
QNDCJVKDHWRHGS-NCHGFZPDSA-N

Cite this record

CBID:150664 http://www.chembase.cn/molecule-150664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis([(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane); [2-(dimethylamino)ethyl]dimethylamine
IUPAC Traditional name
bis([(1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl]borane); temed
Synonyms
(R)-Alpine-Boramine™
(-)-N,N′-Bis(monoisopinocampheylborane)-N,N,N′,N′-tetramethylethylenediamine
(-)-Isopinocampheylborane TMEDA complex
(-)-N,N′-双(单异松蒎基硼烷)-N,N,N′,N′-四甲基乙二胺
(-)-异松蒎基硼烷-四甲基乙二胺络合物
CAS Number
67826-92-0
MDL Number
MFCD00077801
PubChem SID
162244825
24855135
PubChem CID
16211704

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
251496 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211704 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2052  LogD (pH = 7.4) 3.2052 
Log P 3.2052  Molar Refractivity 44.22 cm3
Polarizability 19.750172 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139-141 °C(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2813 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
15-36/38 expand Show data source
Safety Statements
26-36-43 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H261-H315-H319 expand Show data source
GHS Precautionary statements
P231 + P232-P305 + P351 + P338-P422 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2813 4.3/PG 3 expand Show data source
Empirical Formula (Hill Notation)
C13H27BN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 251496 external link
Packaging
5 g in glass bottle
Application
Chiral hydroboration reagent.1,2This amine-borane complex has been used as a polarity-reversal catalyst for the kinetic resolution of racemic esters and ketones.3
Legal Information
Alpine-Boramine is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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