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1329616-22-9 molecular structure
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benzyl[2-hydroxy-3-(2,3,4,9-tetrahydro-1H-carbazol-5-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine

ChemBase ID: 161962
Molecular Formular: C31H36N2O4
Molecular Mass: 500.62854
Monoisotopic Mass: 500.26750764
SMILES and InChIs

SMILES:
C1CCc2c(C1)c1c([nH]2)cccc1OCC(CN(CCOc1ccccc1OC)Cc1ccccc1)O
Canonical SMILES:
COc1ccccc1OCCN(Cc1ccccc1)CC(COc1cccc2c1c1CCCCc1[nH]2)O
InChI:
InChI=1S/C31H36N2O4/c1-35-28-15-7-8-16-29(28)36-19-18-33(20-23-10-3-2-4-11-23)21-24(34)22-37-30-17-9-14-27-31(30)25-12-5-6-13-26(25)32-27/h2-4,7-11,14-17,24,32,34H,5-6,12-13,18-22H2,1H3
InChIKey:
OKDXKHYNAUXFOB-UHFFFAOYSA-N

Cite this record

CBID:161962 http://www.chembase.cn/molecule-161962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl[2-hydroxy-3-(2,3,4,9-tetrahydro-1H-carbazol-5-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine
IUPAC Traditional name
benzyl[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-4-yloxy)propyl][2-(2-methoxyphenoxy)ethyl]amine
Synonyms
1-[[2-(2-Methoxyphenoxy)ethyl]benzylamino]-3-[(2,3,4,9-tetrahydro-1H-carbazol-5-yl)oxy]-2-propanol
N-Benzyl 6,7,8,9-Tetrahydro Carvedilol
CAS Number
1329616-22-9
PubChem SID
162256097
PubChem CID
71313936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B299000 external link Add to cart
PubChem 71313936 external link
Data Source Data ID Price
TRC
B299000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.078101  H Acceptors
H Donor LogD (pH = 5.5) 2.9402032 
LogD (pH = 7.4) 4.7054543  Log P 5.7298455 
Molar Refractivity 146.731 cm3 Polarizability 58.301834 Å3
Polar Surface Area 66.95 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid 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 - B299000 external link
Protected Carvedilol (C184625) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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