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192374-15-5 molecular structure
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(2R,3R)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol

ChemBase ID: 170124
Molecular Formular: C13H18ClNO2
Molecular Mass: 255.74052
Monoisotopic Mass: 255.1026065
SMILES and InChIs

SMILES:
C1(N[C@@H]([C@@](OC1)(O)c1cc(ccc1)Cl)C)(C)C
Canonical SMILES:
Clc1cccc(c1)[C@@]1(O)OCC(N[C@@H]1C)(C)C
InChI:
InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m1/s1
InChIKey:
RCOBKSKAZMVBHT-RNCFNFMXSA-N

Cite this record

CBID:170124 http://www.chembase.cn/molecule-170124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol
IUPAC Traditional name
(2R,3R)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol
Synonyms
(2R,3R)-2-(3-Chlorophenyl)-3,5,5-trimethyl-2-morpholinol
(2R-cis)-2-(3-Chlorophenyl)-3,5,5-trimethyl-2-morpholinol
(-)-(2R,3R)-2-(3-Chlorophenyl)-3,5,5-trimethyl-2-morpholinol
(R,R)-Hydroxy Bupropion
CAS Number
192374-15-5
PubChem SID
164226034
PubChem CID
9943908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H830665 external link Add to cart
PubChem 9943908 external link
Data Source Data ID Price
TRC
H830665 external link Add to cart Please log in.
Data Source Data ID
PubChem 9943908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.754683  H Acceptors
H Donor LogD (pH = 5.5) 0.81730276 
LogD (pH = 7.4) 2.479874  Log P 2.9009485 
Molar Refractivity 67.7986 cm3 Polarizability 27.185991 Å3
Polar Surface Area 41.49 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
Ethyl Acetate expand Show data source
Apperance
Light Beige Solid expand Show data source
Melting Point
117-119°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H830665 external link
(R,R) Enantiomer metabolite of Bupropion (B689625), an antidepressant.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hsyu, P-H., et al.: J. Clin. Pharm., 37, 737 (1997)
  • • Rotzinger, S., et al.: Cellular & Mol. Neurobiology, 19, 4, 427 (1997)
  • • US 6342496
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PATENTS

PATENTS

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INTERNET

INTERNET

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