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1217733-91-9 molecular structure
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{2-[4-(benzyloxy)-2-methoxyphenoxy]ethyl}[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine

ChemBase ID: 161860
Molecular Formular: C31H32N2O5
Molecular Mass: 512.59618
Monoisotopic Mass: 512.23112213
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)cccc1OC[C@H](CNCCOc1c(cc(cc1)OCc1ccccc1)OC)O
Canonical SMILES:
COc1cc(OCc2ccccc2)ccc1OCCNC[C@@H](COc1cccc2c1c1ccccc1[nH]2)O
InChI:
InChI=1S/C31H32N2O5/c1-35-30-18-24(37-20-22-8-3-2-4-9-22)14-15-28(30)36-17-16-32-19-23(34)21-38-29-13-7-12-27-31(29)25-10-5-6-11-26(25)33-27/h2-15,18,23,32-34H,16-17,19-21H2,1H3/t23-/m0/s1
InChIKey:
WFGLUJVTGHMGCX-QHCPKHFHSA-N

Cite this record

CBID:161860 http://www.chembase.cn/molecule-161860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{2-[4-(benzyloxy)-2-methoxyphenoxy]ethyl}[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
IUPAC Traditional name
{2-[4-(benzyloxy)-2-methoxyphenoxy]ethyl}[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amine
Synonyms
(S)-(+)-1-(9H-Carbazol-4-yloxy)-3-[[2-[2-methoxy-4-(phenylmethoxy)phenoxy]ethyl]amino]-2-propanol
(S)-(-)-4’-Benzyloxy Carvedilol
(S)-(-)-4'-Benzyloxyphenyl Carvedilol
CAS Number
1217733-91-9
PubChem SID
162255995
PubChem CID
29973562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B287658 external link Add to cart
PubChem 29973562 external link
Data Source Data ID Price
TRC
B287658 external link Add to cart Please log in.
Data Source Data ID
PubChem 29973562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.030433  H Acceptors
H Donor LogD (pH = 5.5) 2.0437014 
LogD (pH = 7.4) 3.6229453  Log P 4.9916563 
Molar Refractivity 146.7135 cm3 Polarizability 60.017223 Å3
Polar Surface Area 84.97 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B287658 external link
An optically active metabolite of Carvedilol (C184625), a nonselective β-adrenergic blocker with α1-blocking activity.

REFERENCES

REFERENCES

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  • • Schaefer, W.H., et al.: Drug Metab. Dispos., 26, 10, 958 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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