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153150-84-6 molecular structure
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5-amino-3-[1-cyano-2-(1H-indol-3-yl)eth-1-en-1-yl]-1H-pyrazole-4-carbonitrile

ChemBase ID: 155597
Molecular Formular: C15H10N6
Molecular Mass: 274.2801
Monoisotopic Mass: 274.09669435
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)/C=C(\C#N)/c1c(c([nH]n1)N)C#N
Canonical SMILES:
N#C/C(=C\c1c[nH]c2c1cccc2)/c1n[nH]c(c1C#N)N
InChI:
InChI=1S/C15H10N6/c16-6-9(14-12(7-17)15(18)21-20-14)5-10-8-19-13-4-2-1-3-11(10)13/h1-5,8,19H,(H3,18,20,21)
InChIKey:
OJMXHLJIMZMFGX-UHFFFAOYSA-N

Cite this record

CBID:155597 http://www.chembase.cn/molecule-155597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-3-[1-cyano-2-(1H-indol-3-yl)eth-1-en-1-yl]-1H-pyrazole-4-carbonitrile
IUPAC Traditional name
3-amino-5-[1-cyano-2-(1H-indol-3-yl)eth-1-en-1-yl]-2H-pyrazole-4-carbonitrile
Synonyms
Tyrphostin AG 1112
CAS Number
153150-84-6
PubChem SID
162249735
PubChem CID
71312165

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T6193 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312165 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.106016  H Acceptors
H Donor LogD (pH = 5.5) 1.9339435 
LogD (pH = 7.4) 1.9340374  Log P 1.9340471 
Molar Refractivity 80.5685 cm3 Polarizability 30.175592 Å3
Polar Surface Area 118.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble expand Show data source
ethanol: insoluble expand Show data source
Apperance
off-white to yellow solid expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38-40 expand Show data source
Safety Statements
26-36/37 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% expand Show data source
Potency
0.15 μM IC50 expand Show data source
Empirical Formula (Hill Notation)
C15H10N6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T6193 external link
Biochem/physiol Actions
Casein kinase II inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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