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81996-46-5 molecular structure
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7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

ChemBase ID: 153235
Molecular Formular: C19H23ClN6O2
Molecular Mass: 402.87792
Monoisotopic Mass: 402.15710169
SMILES and InChIs

SMILES:
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CCN1CCN(CC1)c1ccccc1Cl
Canonical SMILES:
Clc1ccccc1N1CCN(CC1)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChI:
InChI=1S/C19H23ClN6O2/c1-22-17-16(18(27)23(2)19(22)28)26(13-21-17)12-9-24-7-10-25(11-8-24)15-6-4-3-5-14(15)20/h3-6,13H,7-12H2,1-2H3
InChIKey:
NIDVDYQCGWISJZ-UHFFFAOYSA-N

Cite this record

CBID:153235 http://www.chembase.cn/molecule-153235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
IUPAC Traditional name
7-{2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl}-1,3-dimethylpurine-2,6-dione
Synonyms
7-[2-[4-(2-Chlorophenyl)piperazinyl]ethyl]-1,3-dimethylxanthine
1H-Purine-2,6-dione, 7-[2-[4-(2-chlorophenyl)-1-piperazinyl]ethyl]-3,7-dihydro-1,3-dimethyl-
KMUP-1
CAS Number
81996-46-5
MDL Number
MFCD18632548
PubChem SID
162247374
PubChem CID
10453764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
K3894 external link Add to cart Please log in.
Data Source Data ID
PubChem 10453764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.40404978  LogD (pH = 7.4) 1.6965724 
Log P 1.8152834  Molar Refractivity 109.2037 cm3
Polarizability 40.412575 Å3 Polar Surface Area 64.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥10 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
Safety Statements
36-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
Storage Temperature
room temp expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C19H23ClN6O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - K3894 external link
Biochem/physiol Actions
KMUP-1 is a soluble guanylyl cyclase activator and PDE inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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