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164226114 molecular structure
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4-[(1S,2R)-1-hydroxy-2-[(2H3)methylamino]propyl]phenol

ChemBase ID: 170204
Molecular Formular: C10H15NO2
Molecular Mass: 181.2316
Monoisotopic Mass: 181.11027873
SMILES and InChIs

SMILES:
c1c(ccc(c1)[C@@H]([C@H](NC)C)O)O
Canonical SMILES:
CN[C@@H]([C@H](c1ccc(cc1)O)O)C
InChI:
InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10-/m1/s1
InChIKey:
OXFGTKPPFSCSMA-GMSGAONNSA-N

Cite this record

CBID:170204 http://www.chembase.cn/molecule-170204.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S,2R)-1-hydroxy-2-[(2H3)methylamino]propyl]phenol
IUPAC Traditional name
4-[(1S,2R)-1-hydroxy-2-[(2H3)methylamino]propyl]phenol
Synonyms
(αS)-rel-4-Hydroxy-α-[(1R)-1-[(methyl-d3)amino]ethyl]benzenemethanol
p-hydroxy-α-[1-[(methyl-d3)amino]ethyl]benzyl Alcohol
(±)-Hydroxyephedrine-d3
(±)-p-Hydroxyephedrine-d3
1-(4-Hydroxyphenyl)-1-hydroxy-2-(methyl-d3)aminopropane
4-Hydroxyephedrine-d3
Methylsympatol-d3
Oxilofrine-d3
Oxyephedrine-d3
Suprifen-d3
Supriphen-d3
dl-p-Hydroxyephedrine-d3
p-Hydroxyephedrine-d3
rac 4-Hydroxy Ephedrine-d3
PubChem SID
164226114
PubChem CID
71748860

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H825307 external link Add to cart
PubChem 71748860 external link
Data Source Data ID Price
TRC
H825307 external link Add to cart Please log in.
Data Source Data ID
PubChem 71748860 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.19267  H Acceptors
H Donor LogD (pH = 5.5) -2.1565952 
LogD (pH = 7.4) -1.0539908  Log P 0.2835567 
Molar Refractivity 51.6682 cm3 Polarizability 20.436266 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H825307 external link
Labelled 4-Hydroxyephedrine. 4-Hydroxyephedrine is the 4-hydroxy analogue and a metabolite of the α- and β-adrenergic agonist Ephedrine (E575000).

REFERENCES

REFERENCES

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  • • Baba, S. et al. Yakug. Zas., 92, 1534 (1972)
  • • Niwaguchi, T. et al.: Kag. Keit. Ken. Hok. Hokag., 33, 216 (1972)
  • • Aoki, K. et al.: Forensic Sci. Int., 80, 163 (1972)
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PATENTS

PATENTS

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INTERNET

INTERNET

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