Home > Compound List > Compound details
1076199-79-5 molecular structure
click picture or here to close

12-(9H-carbazol-4-yl)-8-[2-(2-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)-1,12-dioxa-4,8-diazadodecane-6,10-diol

ChemBase ID: 163840
Molecular Formular: C36H43N3O7
Molecular Mass: 629.74252
Monoisotopic Mass: 629.31010073
SMILES and InChIs

SMILES:
c1(OCC(CN(CCOc2c(cccc2)OC)CC(CNCCOc2c(cccc2)OC)O)O)c2c(ccc1)[nH]c1c2cccc1
Canonical SMILES:
COc1ccccc1OCCN(CC(COc1cccc2c1c1ccccc1[nH]2)O)CC(CNCCOc1ccccc1OC)O
InChI:
InChI=1S/C36H43N3O7/c1-42-31-13-5-7-15-33(31)44-20-18-37-22-26(40)23-39(19-21-45-34-16-8-6-14-32(34)43-2)24-27(41)25-46-35-17-9-12-30-36(35)28-10-3-4-11-29(28)38-30/h3-17,26-27,37-38,40-41H,18-25H2,1-2H3
InChIKey:
UGTOXYJJIRJNNA-UHFFFAOYSA-N

Cite this record

CBID:163840 http://www.chembase.cn/molecule-163840.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
12-(9H-carbazol-4-yl)-8-[2-(2-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)-1,12-dioxa-4,8-diazadodecane-6,10-diol
IUPAC Traditional name
12-(9H-carbazol-4-yl)-8-[2-(2-methoxyphenoxy)ethyl]-1-(2-methoxyphenyl)-1,12-dioxa-4,8-diazadodecane-6,10-diol
Synonyms
1-[[4-(2-Hydroxy-3-[[2-(methoxyphenoxy)ethyl]amino]propyl]-9H-carbazol-4-yl]oxy]-3-[[2-(2-methoxyphenoxy)ethyl]amino]propan-2-ol
1-(9H-Carbazol-4-yloxy)-3-[[2-hydroxy-3-[[2-(2-methoxyphenoxy)ethyl]amino]propyl][2-(2-methoxyphenoxy)ethyl]amino]-2-propanol
Carvedilol Related Compound A
CAS Number
1076199-79-5
PubChem SID
162257975
PubChem CID
45038583

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C184650 external link Add to cart
PubChem 45038583 external link
Data Source Data ID Price
TRC
C184650 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038583 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.9036045  H Acceptors
H Donor LogD (pH = 5.5) -0.06620067 
LogD (pH = 7.4) 2.46593  Log P 4.2995424 
Molar Refractivity 176.6347 cm3 Polarizability 72.01799 Å3
Polar Surface Area 117.67 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C184650 external link
An impurity from the process of Carvedilol (C184625). Carvedilol impurity A.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle