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159723-96-3 molecular structure
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benzyl 4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

ChemBase ID: 161765
Molecular Formular: C24H27NO3
Molecular Mass: 377.47608
Monoisotopic Mass: 377.19909373
SMILES and InChIs

SMILES:
c1(cc2c(cc1)CC1C3C2(CCCC3)CCN1C(=O)OCc1ccccc1)O
Canonical SMILES:
Oc1ccc2c(c1)C13CCCCC3C(C2)N(CC1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C24H27NO3/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)23(27)28-16-17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2
InChIKey:
GPYJBNLHEROROX-UHFFFAOYSA-N

Cite this record

CBID:161765 http://www.chembase.cn/molecule-161765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
IUPAC Traditional name
benzyl 4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
Synonyms
3-Hydroxy-(9α13α,14α)-morphinan-17-carboxylic Acid Phenylmethyl Ester
N-Benzyloxycarbonyl N-Desmethyl Dextrorphan
CAS Number
159723-96-3
PubChem SID
162255900
PubChem CID
22070211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286180 external link Add to cart
PubChem 22070211 external link
Data Source Data ID Price
TRC
B286180 external link Add to cart Please log in.
Data Source Data ID
PubChem 22070211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.410959  H Acceptors
H Donor LogD (pH = 5.5) 4.918486 
LogD (pH = 7.4) 4.9143496  Log P 4.918539 
Molar Refractivity 108.5883 cm3 Polarizability 42.331455 Å3
Polar Surface Area 49.77 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
Pale Orange to Brown Solid expand Show data source
Melting Point
64-66°C expand Show data source
Storage Condition
Refrigerator 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 - B286180 external link
An intermediate in the preparation of labelled Dextrorphan derivatives and metabolites

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kim, H., et al.: Life Sci., 72, 1883 (2003)
  • • Kim, J., et al.: Chem. Pharm. Bull., 56, 985 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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