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66040-35-5 molecular structure
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2-chloro-1-(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

ChemBase ID: 232468
Molecular Formular: C19H20ClNO3
Molecular Mass: 345.82
Monoisotopic Mass: 345.11317119
SMILES and InChIs

SMILES:
N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1)C(=O)CCl
Canonical SMILES:
ClCC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC
InChI:
InChI=1S/C19H20ClNO3/c1-23-16-10-14-8-9-21(18(22)12-20)19(13-6-4-3-5-7-13)15(14)11-17(16)24-2/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKey:
UTYPGSLYQSEHGZ-UHFFFAOYSA-N

Cite this record

CBID:232468 http://www.chembase.cn/molecule-232468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
IUPAC Traditional name
2-chloro-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
Synonyms
2-Chloro-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone
CAS Number
66040-35-5
MDL Number
MFCD04621542
PubChem SID
164288378
PubChem CID
3789195

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06751 external link Add to cart Please log in.
Data Source Data ID
PubChem 3789195 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.187667  LogD (pH = 7.4) 3.187667 
Log P 3.187667  Molar Refractivity 94.1439 cm3
Polarizability 36.46031 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
219 - 221°C expand Show data source
Hydrophobicity(logP)
2.47 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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