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2380-63-4 molecular structure
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1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemBase ID: 45244
Molecular Formular: C5H5N5
Molecular Mass: 135.1267
Monoisotopic Mass: 135.05449519
SMILES and InChIs

SMILES:
c12c(ncnc1N)[nH]nc2
Canonical SMILES:
Nc1ncnc2c1cn[nH]2
InChI:
InChI=1S/C5H5N5/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H3,6,7,8,9,10)
InChIKey:
LHCPRYRLDOSKHK-UHFFFAOYSA-N

Cite this record

CBID:45244 http://www.chembase.cn/molecule-45244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC Traditional name
1H-pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms
4-Aminopyrazolo[3,4-d]pyrimidine
1H-Pyrazolo[3,4-d]pyrimidin-4-amine
4-Amino-1H-pyrazolo[3,4-d]pyrimidine
Adenine antimetabolite
1H-Pyrazolo[3,4-d]pyrimidine-4-ylamine
4-Amino-1H-pyrazolo[3,4-d]pyrimidine
4-Aminopyrazolo[3,4-d]pyrimidine
4-AMINOPYRAZOLO[3,4-d]-PYRIMIDINE
1H-Pyrazolo[3,4-d]pyrimidin-4-ylamine
8-Aza-7-deazaadenine
NSC 1393
4-Amino-1H-pyrazolo[3,4-d]pyrimidine
1H-pyrazolo[3,4-d]pyrimidin-4-amine
4-氨基吡唑并[3,4-d]嘧啶
4-氨基吡唑-1氢-[3,4-d]嘧啶
CAS Number
2380-63-4
20289-44-5
EC Number
243-691-6
MDL Number
MFCD00005688
Beilstein Number
5824
PubChem SID
162050007
24891277
PubChem CID
75420

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.288646  H Acceptors
H Donor LogD (pH = 5.5) -1.7125026 
LogD (pH = 7.4) -0.9620336  Log P -0.49420905 
Molar Refractivity 37.7039 cm3 Polarizability 13.349087 Å3
Polar Surface Area 80.48 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
Apperance
Light Tan Solid expand Show data source
Melting Point
>310°C expand Show data source
>310°C dec. expand Show data source
>325 °C(lit.) expand Show data source
>325°C expand Show data source
325°C expand Show data source
Partition Coefficient
-0.30247 expand Show data source
Storage Condition
0°C expand Show data source
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic expand Show data source
RTECS
UR0717000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
UN2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
23/24/25-36/37/38 expand Show data source
25 expand Show data source
Safety Statements
22-26-36/37/39-45 expand Show data source
36-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H301-H311-H315-H319-H331-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338-P311 expand Show data source
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C5H5N5 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02154768 external link
(Adenine antimetabolite) Purity: 95% Off-white to yellow crystals.
Sigma Aldrich - A77806 external link
Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Application
Decreases serum cholesterol markedly in rats.1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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