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67339-62-2(freebase) molecular structure
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2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione hydrate dihydrochloride

ChemBase ID: 154361
Molecular Formular: C24H33Cl2N3O4
Molecular Mass: 498.44252
Monoisotopic Mass: 497.18481191
SMILES and InChIs

SMILES:
CC1(c2ccccc2C(=O)N(C1=O)CCN1CCN(CC1)c1ccccc1OC)C.O.Cl.Cl
Canonical SMILES:
COc1ccccc1N1CCN(CC1)CCN1C(=O)c2ccccc2C(C1=O)(C)C.O.Cl.Cl
InChI:
InChI=1S/C24H29N3O3.2ClH.H2O/c1-24(2)19-9-5-4-8-18(19)22(28)27(23(24)29)17-14-25-12-15-26(16-13-25)20-10-6-7-11-21(20)30-3;;;/h4-11H,12-17H2,1-3H3;2*1H;1H2
InChIKey:
KWVGFMWBNZTADI-UHFFFAOYSA-N

Cite this record

CBID:154361 http://www.chembase.cn/molecule-154361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-4,4-dimethyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione hydrate dihydrochloride
IUPAC Traditional name
2-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-4,4-dimethylisoquinoline-1,3-dione hydrate dihydrochloride
Synonyms
(2-[2-[4-(o-Methoxyphenyl)piperazin-1-yl]ethyl]-4,4-dimethyl-1,3-(2H,4H)-isoquinolinedione dihydrochloride hydrate
ARC 239 dihydrochloride hydrate
CAS Number
67339-62-2(freebase)
MDL Number
MFCD16875414
PubChem SID
162248500
PubChem CID
57352497

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A5736 external link Add to cart Please log in.
Data Source Data ID
PubChem 57352497 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.297625  LogD (pH = 7.4) 3.50249 
Log P 3.595478  Molar Refractivity 118.3693 cm3
Polarizability 44.964577 Å3 Polar Surface Area 53.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >5 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-50/53 expand Show data source
Safety Statements
60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H400 expand Show data source
GHS Precautionary statements
P273 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C24H29N3O3·2HCl · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A5736 external link
Application
ARC 239 is a potent α-adrenoceptor blocking drug, competitively antagonizing pressor responses to adrenaline and inhibiting pressor responses to noradrenaline, phenylephrine, tyramine, and dimethylphenylpiperazinium.
Biochem/physiol Actions
ARC 239 is a selective α-2B adrenergic blocker. Although ARC-239, like prazosin, also has some alpha-1 antagonist activity, it is used most commomly to differentiate alpha-2A/D from alpha-2B and alpha-2C subtypes rather than for any alpha-1 inhibition..

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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