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5334-99-6 molecular structure
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1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemBase ID: 44599
Molecular Formular: C6H7N5
Molecular Mass: 149.15328
Monoisotopic Mass: 149.07014525
SMILES and InChIs

SMILES:
c12c(n(nc1)C)ncnc2N
Canonical SMILES:
Cn1ncc2c1ncnc2N
InChI:
InChI=1S/C6H7N5/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3,(H2,7,8,9)
InChIKey:
JBMTUXVKTGBMLE-UHFFFAOYSA-N

Cite this record

CBID:44599 http://www.chembase.cn/molecule-44599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC Traditional name
1-methylpyrazolo[3,4-d]pyrimidin-4-amine
Synonyms
1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
1-Methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
4-Amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CAS Number
5334-99-6
MDL Number
MFCD00128302
PubChem SID
162049362
PubChem CID
94753

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5075922  LogD (pH = 7.4) -0.4440056 
Log P -0.370533  Molar Refractivity 52.9199 cm3
Polarizability 15.104536 Å3 Polar Surface Area 69.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
264 - 266°C expand Show data source
268 - 270 °C expand Show data source
268-270°C expand Show data source
Hydrophobicity(logP)
-0.474 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
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
95% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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