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6014-07-9 molecular structure
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1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol

ChemBase ID: 233470
Molecular Formular: C11H8N4S
Molecular Mass: 228.27302
Monoisotopic Mass: 228.04696728
SMILES and InChIs

SMILES:
n1(c2c(cn1)c(ncn2)S)c1ccccc1
Canonical SMILES:
Sc1ncnc2c1cnn2c1ccccc1
InChI:
InChI=1S/C11H8N4S/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
InChIKey:
ZWJJSSALBGCODZ-UHFFFAOYSA-N

Cite this record

CBID:233470 http://www.chembase.cn/molecule-233470.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
IUPAC Traditional name
1-phenylpyrazolo[3,4-d]pyrimidine-4-thiol
Synonyms
1-phenyl-1H-pyrazolo[3,4-d]pyrimidine-4-thiol
CAS Number
6014-07-9
MDL Number
MFCD00666878
PubChem SID
164289380
PubChem CID
722392

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-08258 external link Add to cart Please log in.
Data Source Data ID
PubChem 722392 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7288685  H Acceptors
H Donor LogD (pH = 5.5) 2.206975 
LogD (pH = 7.4) 2.0501146  Log P 2.2095587 
Molar Refractivity 65.6876 cm3 Polarizability 25.536985 Å3
Polar Surface Area 43.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
271 - 273°C expand Show data source
Hydrophobicity(logP)
2.867 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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