Home > Compound List > Compound details
55380-59-1 molecular structure
click picture or here to close

[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]trimethylazanium bromide

ChemBase ID: 152093
Molecular Formular: C12H20BrNO
Molecular Mass: 274.1973
Monoisotopic Mass: 273.07282627
SMILES and InChIs

SMILES:
C[C@@H]([C@@H](c1ccccc1)O)[N+](C)(C)C.[Br-]
Canonical SMILES:
O[C@@H]([C@@H]([N+](C)(C)C)C)c1ccccc1.[Br-]
InChI:
InChI=1S/C12H20NO.BrH/c1-10(13(2,3)4)12(14)11-8-6-5-7-9-11;/h5-10,12,14H,1-4H3;1H/q+1;/p-1/t10-,12-;/m0./s1
InChIKey:
QNYXXJBMEPUNIY-JGAZGGJJSA-M

Cite this record

CBID:152093 http://www.chembase.cn/molecule-152093.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]trimethylazanium bromide
IUPAC Traditional name
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]trimethylazanium bromide
Synonyms
(-)-N,N-Dimethylephedrinium bromide
(-)-N,N-二甲基溴化麻黄碱
CAS Number
55380-59-1
EC Number
259-619-1
MDL Number
MFCD00043190
Beilstein Number
6099406
PubChem SID
162246238
24865077
PubChem CID
16212587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
40235 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.606585  H Acceptors
H Donor LogD (pH = 5.5) -2.4614532 
LogD (pH = 7.4) -2.4614027  Log P -2.461454 
Molar Refractivity 70.8956 cm3 Polarizability 23.472189 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
236-238 °C expand Show data source
Optical Rotation
[α]20/D -39±1°, c = 5% in methanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (AT) expand Show data source
Empirical Formula (Hill Notation)
C12H20BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 40235 external link
Other Notes
Chiral phase-transfer catalyst. Review1; Chiral supporting electrolyte2,3; For the diastereoselective hydration of prochiral C-C double bonds4
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle