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1189675-28-2 molecular structure
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4-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3-(2H3)methoxyphenol

ChemBase ID: 170986
Molecular Formular: C24H26N2O5
Molecular Mass: 422.47364
Monoisotopic Mass: 422.18417194
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)cccc1OCC(CNCCOc1c(cc(cc1)O)OC)O
Canonical SMILES:
COc1cc(O)ccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O
InChI:
InChI=1S/C24H26N2O5/c1-29-23-13-16(27)9-10-21(23)30-12-11-25-14-17(28)15-31-22-8-4-7-20-24(22)18-5-2-3-6-19(18)26-20/h2-10,13,17,25-28H,11-12,14-15H2,1H3
InChIKey:
ZCJHEORDHXCJNB-UHFFFAOYSA-N

Cite this record

CBID:170986 http://www.chembase.cn/molecule-170986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3-(2H3)methoxyphenol
IUPAC Traditional name
4-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)-3-(2H3)methoxyphenol
Synonyms
4-[2-[[3-(9H-Carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]-3-(methoxy-d3)phenol
4-Hydroxycarvedilol-d3
BM 140686-d3
BM 14686-d3
4'-Hydroxyphenyl Carvedilol-d3
CAS Number
1189675-28-2
PubChem SID
164226896
PubChem CID
45039487

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H949121 external link Add to cart
PubChem 45039487 external link
Data Source Data ID Price
TRC
H949121 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 117.6186 cm3 Polarizability 48.477222 Å3
Polar Surface Area 95.97 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true  Acid pKa 9.949964 
H Acceptors H Donor
LogD (pH = 5.5) 0.17337397  LogD (pH = 7.4) 1.751418 
Log P 2.8772461 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White To Light Tan Solid expand Show data source
Melting Point
174-177°C expand Show data source
Storage Condition
-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 - H949121 external link
A labelled metabolite of Carvedilol (C184625). It is used in the treatment of hypertension.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Sponer, G., et al.: J. Cardiovasc. Pharmacol., 9, 317 (1987)
  • • Fujimaki, M., ET AL.: Xenobiotica, 20, 1025 (1987)
  • • Ruffolo, R., et al.: Eur. J. Clin. Pharmacol., 38, S82 (1987)
  • • Schaefer, W.H., et al.: Drug Metab. Dispos., 26, 10, 958 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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