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37762-06-4 molecular structure
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5-(2-propoxyphenyl)-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

ChemBase ID: 179627
Molecular Formular: C13H13N5O2
Molecular Mass: 271.27462
Monoisotopic Mass: 271.10692468
SMILES and InChIs

SMILES:
[nH]1c(nc2c(c1=O)nn[nH]2)c1c(cccc1)OCCC
Canonical SMILES:
CCCOc1ccccc1c1[nH]c(=O)c2c(n1)[nH]nn2
InChI:
InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
InChIKey:
REZGGXNDEMKIQB-UHFFFAOYSA-N

Cite this record

CBID:179627 http://www.chembase.cn/molecule-179627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-propoxyphenyl)-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
IUPAC Traditional name
5-(2-propoxyphenyl)-3H,6H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
Synonyms
3,6-dihydro-5-(2-propoxyphenyl)-7H-1,2,3-triazolo[4,5-d]pyrimidin-7-one
1,4-Dihydro-5-[2-propoxyphenyl]-7H-1,2,3-triazolo[4,5-d]pyrimidine-7-one
8-Aza-2-(2-propoxyphenyl)-6-purinone
M&B 22,948
Zaprinast
CAS Number
37762-06-4
PubChem SID
164235537
PubChem CID
5722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Z150000 external link Add to cart
PubChem 5722 external link
Data Source Data ID Price
TRC
Z150000 external link Add to cart Please log in.
Data Source Data ID
PubChem 5722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5769415  H Acceptors
H Donor LogD (pH = 5.5) 1.7136773 
LogD (pH = 7.4) 0.9291856  Log P 1.7477235 
Molar Refractivity 74.7219 cm3 Polarizability 26.77007 Å3
Polar Surface Area 92.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Pink Solid expand Show data source
Melting Point
237-238°C dec. expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - Z150000 external link
A selective inhibitor of cyclic-GMP phosphodiesterase (PDE V, calmodulin insensitive). Since cGMP mediates the vasorelaxant action of nitric oxide, as well as the natriuretic and diuretic effect of atrial natriuretic factor (ANF) through the activation of

REFERENCES

REFERENCES

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  • • Burns, F., et al.: Biochem. J., 238, 487 (1992)
  • • Lugnier, C., et al.: Am. J. Physiol., 262, H654 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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