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42754-96-1 molecular structure
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4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine

ChemBase ID: 53143
Molecular Formular: C5H2Cl2N4
Molecular Mass: 189.00218
Monoisotopic Mass: 187.96565144
SMILES and InChIs

SMILES:
n1c(nc2c(c1Cl)cn[nH]2)Cl
Canonical SMILES:
Clc1nc(Cl)c2c(n1)[nH]nc2
InChI:
InChI=1S/C5H2Cl2N4/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H,8,9,10,11)
InChIKey:
CTYPROOLWJDUTA-UHFFFAOYSA-N

Cite this record

CBID:53143 http://www.chembase.cn/molecule-53143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine
IUPAC Traditional name
4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine
Synonyms
4,6-Dichloro-1H-pyrazolo[3,4-d]pyrimidine
4,6-Dichloro-1H-pyrazolo[3,4-d]pyrimidine
4,6-Dichloropyrazolo[3,4-d]pyrimidine
CAS Number
42754-96-1
MDL Number
MFCD09835493
PubChem SID
162057906
PubChem CID
12066449

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.660043  H Acceptors
H Donor LogD (pH = 5.5) 1.4727302 
LogD (pH = 7.4) 1.4503818  Log P 1.4730316 
Molar Refractivity 44.0547 cm3 Polarizability 16.27962 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)
Melting Point
127 - 129°C expand Show data source
Hydrophobicity(logP)
1.446 expand Show data source
Storage Warning
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
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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