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123372-14-5 molecular structure
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2-(2-{[(2R)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenol

ChemBase ID: 166410
Molecular Formular: C23H24N2O4
Molecular Mass: 392.44766
Monoisotopic Mass: 392.17360726
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)cccc1OC[C@@H](CNCCOc1c(cccc1)O)O
Canonical SMILES:
O[C@@H](COc1cccc2c1c1ccccc1[nH]2)CNCCOc1ccccc1O
InChI:
InChI=1S/C23H24N2O4/c26-16(14-24-12-13-28-21-10-4-3-9-20(21)27)15-29-22-11-5-8-19-23(22)17-6-1-2-7-18(17)25-19/h1-11,16,24-27H,12-15H2/t16-/m1/s1
InChIKey:
XAUKPPPYYOKVQJ-MRXNPFEDSA-N

Cite this record

CBID:166410 http://www.chembase.cn/molecule-166410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-{[(2R)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenol
IUPAC Traditional name
2-(2-{[(2R)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenol
Synonyms
(R)-(+)-O-Desmethyl Carvedilol
(R)-2-[2-[[3-(9H-Carbazol-4-yloxy)-2-hydroxypropyl]amino]ethoxy]phenol
R)-(+)-O-Desmethylcarvedilol
CAS Number
123372-14-5
PubChem SID
162260543
PubChem CID
40423762

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D291480 external link Add to cart
PubChem 40423762 external link
Data Source Data ID Price
TRC
D291480 external link Add to cart Please log in.
Data Source Data ID
PubChem 40423762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.985159  H Acceptors
H Donor LogD (pH = 5.5) 0.33784595 
LogD (pH = 7.4) 1.9221545  Log P 3.0437684 
Molar Refractivity 111.1554 cm3 Polarizability 45.984562 Å3
Polar Surface Area 86.74 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
Hot Methanol expand Show data source
Tetrahydrofuran expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
155-156°C expand Show data source
Storage Condition
-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 - D291480 external link
An optically active metabolite of Carvedilol (C184625), a nonselective β-adrenergic blocker with α-1-blocking activity. [α]D= +18.7 (c= 0.1 methanol)

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)
  • • Clohs, L., et al.: J. Pharm. Biomed. Anal., 31, 407 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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