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62744-14-3 molecular structure
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2-(benzyloxy)-5-{[7-(benzyloxy)-6-methoxy-3,4-dihydroisoquinolin-1-yl]methyl}phenyl ethyl carbonate hydrochloride

ChemBase ID: 161734
Molecular Formular: C34H34ClNO6
Molecular Mass: 588.08986
Monoisotopic Mass: 587.20746549
SMILES and InChIs

SMILES:
c1c(c(cc2c1CCN=C2Cc1ccc(c(c1)OC(=O)OCC)OCc1ccccc1)OCc1ccccc1)OC.Cl
Canonical SMILES:
CCOC(=O)Oc1cc(ccc1OCc1ccccc1)CC1=NCCc2c1cc(OCc1ccccc1)c(c2)OC.Cl
InChI:
InChI=1S/C34H33NO6.ClH/c1-3-38-34(36)41-33-19-26(14-15-30(33)39-22-24-10-6-4-7-11-24)18-29-28-21-32(40-23-25-12-8-5-9-13-25)31(37-2)20-27(28)16-17-35-29;/h4-15,19-21H,3,16-18,22-23H2,1-2H3;1H
InChIKey:
WVSYVYHNZCJTDX-UHFFFAOYSA-N

Cite this record

CBID:161734 http://www.chembase.cn/molecule-161734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzyloxy)-5-{[7-(benzyloxy)-6-methoxy-3,4-dihydroisoquinolin-1-yl]methyl}phenyl ethyl carbonate hydrochloride
IUPAC Traditional name
2-(benzyloxy)-5-{[7-(benzyloxy)-6-methoxy-3,4-dihydroisoquinolin-1-yl]methyl}phenyl ethyl carbonate hydrochloride
Synonyms
5-[[3,4-Dihydro-6-methoxy-7-(phenylmethoxy)-1-isoquinolinyl]methyl]-2-(phenylmethoxy)phenylcarbonic Acid Ethyl Ester Hydrochloride
7-Benzyloxy-1-(4-benzyloxy-3-ethoxycarbonyloxybenzyl)-6-methoxy-3,4-dihydroisoquinoline Hydrochloride
CAS Number
62744-14-3
PubChem SID
162255869
PubChem CID
53412225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B286020 external link Add to cart
PubChem 53412225 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 53412225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.695765  LogD (pH = 7.4) 7.188884 
Log P 7.200752  Molar Refractivity 157.5655 cm3
Polarizability 60.88835 Å3 Polar Surface Area 75.58 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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