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100644-65-3 molecular structure
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4-chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine

ChemBase ID: 61865
Molecular Formular: C5H4ClN5
Molecular Mass: 169.57176
Monoisotopic Mass: 169.01552283
SMILES and InChIs

SMILES:
n1c2c(c(nc1N)Cl)cn[nH]2
Canonical SMILES:
Nc1nc(Cl)c2c(n1)[nH]nc2
InChI:
InChI=1S/C5H4ClN5/c6-3-2-1-8-11-4(2)10-5(7)9-3/h1H,(H3,7,8,9,10,11)
InChIKey:
ASKOHPBJRRSUSJ-UHFFFAOYSA-N

Cite this record

CBID:61865 http://www.chembase.cn/molecule-61865.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]pyrimidin-6-amine
IUPAC Traditional name
4-chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine
Synonyms
4-Chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine
4-Chloro-1H-pyrazolo[3,4-d]pyrimidin-6-amine
6-Amino-4-chloro-1H-pyrazolo[3,4-d]pyrimidine
CAS Number
100644-65-3
MDL Number
MFCD20502514
MFCD08059805
PubChem SID
162027604
PubChem CID
11789625

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.710567  H Acceptors
H Donor LogD (pH = 5.5) 0.41406658 
LogD (pH = 7.4) 0.3941173  Log P 0.4143413 
Molar Refractivity 43.2025 cm3 Polarizability 15.362457 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)
Melting Point
210 (dec) °C expand Show data source
210°C(dec) expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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