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164226106 molecular structure
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(1S,2S)-2-[(2-hydroxyethyl)(2H3)methylamino]-1-phenylpropan-1-ol

ChemBase ID: 170196
Molecular Formular: C12H19NO2
Molecular Mass: 209.28476
Monoisotopic Mass: 209.14157885
SMILES and InChIs

SMILES:
c1cccc(c1)[C@@H]([C@H](C)N(CCO)C)O
Canonical SMILES:
OCCN([C@H]([C@H](c1ccccc1)O)C)C
InChI:
InChI=1S/C12H19NO2/c1-10(13(2)8-9-14)12(15)11-6-4-3-5-7-11/h3-7,10,12,14-15H,8-9H2,1-2H3/t10-,12+/m0/s1
InChIKey:
DZUDAROQGILUTD-CMPLNLGQSA-N

Cite this record

CBID:170196 http://www.chembase.cn/molecule-170196.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-2-[(2-hydroxyethyl)(2H3)methylamino]-1-phenylpropan-1-ol
IUPAC Traditional name
(1S,2S)-2-[(2-hydroxyethyl)(2H3)methylamino]-1-phenylpropan-1-ol
Synonyms
(αS)-α-[(1S)-1-[(2-Hydroxyethyl)methylamino]ethyl]benzenemethanol-d3
N-(2-Hydroxyethyl) Pseudoephedrine-d3
PubChem SID
164226106
PubChem CID
71748852

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H825277 external link Add to cart
PubChem 71748852 external link
Data Source Data ID Price
TRC
H825277 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748852 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.873086  H Acceptors
H Donor LogD (pH = 5.5) -1.9668046 
LogD (pH = 7.4) -0.24328451  Log P 1.0107807 
Molar Refractivity 61.2743 cm3 Polarizability 24.138884 Å3
Polar Surface Area 43.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H825277 external link
Labelled hydroxyalkyl Pseudoephedrine derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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