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57969-05-8 molecular structure
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(1S,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one

ChemBase ID: 172060
Molecular Formular: C18H23NO2
Molecular Mass: 285.38072
Monoisotopic Mass: 285.17287898
SMILES and InChIs

SMILES:
c1(cc2c(cc1)C(=O)[C@H]1[C@@H]3[C@]2(CCCC3)CCN1C)OC
Canonical SMILES:
COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2=O)N(CC1)C
InChI:
InChI=1S/C18H23NO2/c1-19-10-9-18-8-4-3-5-14(18)16(19)17(20)13-7-6-12(21-2)11-15(13)18/h6-7,11,14,16H,3-5,8-10H2,1-2H3/t14-,16-,18+/m1/s1
InChIKey:
UOCRGKKCNCIQCZ-KYJSFNMBSA-N

Cite this record

CBID:172060 http://www.chembase.cn/molecule-172060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
IUPAC Traditional name
(1S,9R,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one
Synonyms
(9R,13S,14S)-3-Methoxy-17-methylmorphinan-10-one
10-Oxo Dextromethorphan
(9R,13S,14S)-3-Methoxy-10-oxo-N-methylmorphinan
10-Keto Dextromethorphan
CAS Number
57969-05-8
PubChem SID
164227970
PubChem CID
21780010

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC K187800 external link Add to cart
PubChem 21780010 external link
Data Source Data ID Price
TRC
K187800 external link Add to cart Please log in.
Data Source Data ID
PubChem 21780010 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.579145  H Acceptors
H Donor LogD (pH = 5.5) 0.77647734 
LogD (pH = 7.4) 2.451515  Log P 2.8650515 
Molar Refractivity 83.1724 cm3 Polarizability 32.491783 Å3
Polar Surface Area 29.54 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
Apperance
Pale Yellow Solid expand Show data source
Melting Point
184-186°C expand Show data source
Storage Condition
Controlled Substance, -20°C Freezer 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 - K187800 external link
A product formed from the photochemical reaction of Dextromethorphan (D299455) after light or sunlight exposure.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Halstead, G.W., et al.: J. Pharm. Sci., 71, 1108 (1982)
  • • Koeppel, C., et al.: Arzneim.-Forsch., 37, 1304 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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