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1246819-01-1 molecular structure
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[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl](propan-2-yl)amine

ChemBase ID: 171866
Molecular Formular: C27H32N2O4
Molecular Mass: 448.55398
Monoisotopic Mass: 448.23620751
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1c([nH]2)cccc1OCC(CN(CCOc1c(cccc1)OC)C(C)C)O
Canonical SMILES:
COc1ccccc1OCCN(C(C)C)CC(COc1cccc2c1c1ccccc1[nH]2)O
InChI:
InChI=1S/C27H32N2O4/c1-19(2)29(15-16-32-25-13-7-6-12-24(25)31-3)17-20(30)18-33-26-14-8-11-23-27(26)21-9-4-5-10-22(21)28-23/h4-14,19-20,28,30H,15-18H2,1-3H3
InChIKey:
LQUBFKUWSKDUMH-UHFFFAOYSA-N

Cite this record

CBID:171866 http://www.chembase.cn/molecule-171866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl][2-(2-methoxyphenoxy)ethyl](propan-2-yl)amine
IUPAC Traditional name
[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl](isopropyl)[2-(2-methoxyphenoxy)ethyl]amine
Synonyms
1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl](1-methylethyl)amino]-2-propanol
N-Isopropyl Carvedilol
CAS Number
1246819-01-1
PubChem SID
164227776
PubChem CID
59432710

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I824390 external link Add to cart
PubChem 59432710 external link
Data Source Data ID Price
TRC
I824390 external link Add to cart Please log in.
Data Source Data ID
PubChem 59432710 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.022137  H Acceptors
H Donor LogD (pH = 5.5) 1.4758811 
LogD (pH = 7.4) 3.1408126  Log P 4.5812855 
Molar Refractivity 130.0998 cm3 Polarizability 53.444386 Å3
Polar Surface Area 66.95 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
116-118°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - I824390 external link
Carvedilol (C184625) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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