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5399-92-8 molecular structure
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4-chloro-1H-pyrazolo[3,4-d]pyrimidine

ChemBase ID: 54934
Molecular Formular: C5H3ClN4
Molecular Mass: 154.55712
Monoisotopic Mass: 154.0046238
SMILES and InChIs

SMILES:
c1nc2c(c(n1)Cl)cn[nH]2
Canonical SMILES:
Clc1ncnc2c1cn[nH]2
InChI:
InChI=1S/C5H3ClN4/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H,7,8,9,10)
InChIKey:
YMXQUFUYCADCFL-UHFFFAOYSA-N

Cite this record

CBID:54934 http://www.chembase.cn/molecule-54934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1H-pyrazolo[3,4-d]pyrimidine
IUPAC Traditional name
4-chloro-1H-pyrazolo[3,4-d]pyrimidine
Synonyms
4-Chloro-1H-pyrazolo[3,4-d]pyrimidine 97%
4-Chloropyrazolo[3,4-d]pyrimidine
NSC 4937
4-Chloro-1H-pyrazolo[3,4-d]pyrimidine
CAS Number
5399-92-8
MDL Number
MFCD03030404
PubChem SID
162059697
PubChem CID
221095

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.836417  H Acceptors
H Donor LogD (pH = 5.5) 0.5568293 
LogD (pH = 7.4) 0.54820985  Log P 0.56448126 
Molar Refractivity 38.5561 cm3 Polarizability 14.200207 Å3
Polar Surface Area 54.46 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 Yellow Solid expand Show data source
Melting Point
>300 °C expand Show data source
>350°C expand Show data source
Partition Coefficient
0.96153 expand Show data source
Hydrophobicity(logP)
0.233 expand Show data source
Storage Condition
Refrigerator expand Show data source
Store under N2 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C379915 external link
Has a SK channel blocker effect.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Scenone, S., et al.: Bioorg. Med. Chem. Lett., 14, 2511 (2004)
  • • Wunder, F., et al.: Mol. Pharmacol., 68, 1755 (2004)
  • • Carraro, F., et al.: J. Med. Chem., 49, 1549 (2004)
  • • Holla, B.S., et al.: Bioorg. Med. Chem., 14, 2040 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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