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67293-88-3 molecular structure
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(1S,5R,13R,14S,17R)-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol

ChemBase ID: 174805
Molecular Formular: C17H19NO3
Molecular Mass: 285.33766
Monoisotopic Mass: 285.13649347
SMILES and InChIs

SMILES:
c1(c2c3c(cc1)C[C@@H]1[C@H]4[C@@]3([C@H]([C@H](C=C4)O)O2)CCN1C)O
Canonical SMILES:
O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O
InChI:
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
InChIKey:
BQJCRHHNABKAKU-KBQPJGBKSA-N

Cite this record

CBID:174805 http://www.chembase.cn/molecule-174805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R,13R,14S,17R)-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol
IUPAC Traditional name
(1S,5R,13R,14S,17R)-4-(2H3)methyl-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol
Synonyms
(5α,6α)-7,8-Didehydro-4,5-epoxy-17-(methyl-d3)morphinan-3,6-diol
(-)-Morphine-d3
Aguettant-d3
Morphia-d3
Morphina-d3
Nepenthe-d3
Ospalivina-d3
l-Morphine-d3
Morphine-d3
CAS Number
67293-88-3
PubChem SID
164230715
PubChem CID
6912286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M652292 external link Add to cart
PubChem 6912286 external link
Data Source Data ID Price
TRC
M652292 external link Add to cart Please log in.
Data Source Data ID
PubChem 6912286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.2556095  H Acceptors
H Donor LogD (pH = 5.5) -2.0906866 
LogD (pH = 7.4) -0.60061675  Log P 0.8952108 
Molar Refractivity 80.1224 cm3 Polarizability 30.698992 Å3
Polar Surface Area 52.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
>2400C (dec,) 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 - M652292 external link
Labelled Morphine (M652290). Principal alkaloid of opium.This is a controlled substance (opiate). Analgesic (narcotic).

REFERENCES

REFERENCES

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  • • Buchwald, M.E., et al.: J. Pharmacol. Exp. Ther., 71, 197 (1941)
  • • Muhtadi, F.J., et al.: Anal. Profiles Drug Subs., 17, 259 (1941)
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PATENTS

PATENTS

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INTERNET

INTERNET

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