Home > Compound List > Compound details
65973-73-1 molecular structure
click picture or here to close

1-(4-nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemBase ID: 43293
Molecular Formular: C11H8N6O2
Molecular Mass: 256.22022
Monoisotopic Mass: 256.07087353
SMILES and InChIs

SMILES:
n1cnc(c2c1n(nc2)c1ccc(cc1)[N+](=O)[O-])N
Canonical SMILES:
Nc1ncnc2c1cnn2c1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C11H8N6O2/c12-10-9-5-15-16(11(9)14-6-13-10)7-1-3-8(4-2-7)17(18)19/h1-6H,(H2,12,13,14)
InChIKey:
NFVAFEQWWNNKLX-UHFFFAOYSA-N

Cite this record

CBID:43293 http://www.chembase.cn/molecule-43293.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
IUPAC Traditional name
1-(4-nitrophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Synonyms
1-(4-Nitrophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CAS Number
65973-73-1
MDL Number
MFCD00128355
PubChem SID
162048056
PubChem CID
221075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 221075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.23859903  LogD (pH = 7.4) 1.1777678 
Log P 1.2274097  Molar Refractivity 69.7029 cm3
Polarizability 25.48456 Å3 Polar Surface Area 115.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
> 250 °C expand Show data source
>250°C expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle