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WAY-300042 - 10mM in DMSO, high purity , CAS No.89607-42-1
Basic Description
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
anticancer potency; antimicrobial agents;
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
1-hydroxy-4-unsubstituted benzenoids
Intermediate Tree Nodes
Not available
Direct Parent
1-hydroxy-4-unsubstituted benzenoids
Alternative Parents
1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Pyrazoles Heteroaromatic compounds Ketene acetals Oxacyclic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Azole - Pyrazole - Heteroaromatic compound - Ketene acetal or derivatives - Carbonitrile - Nitrile - Organoheterocyclic compound - Azacycle - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Cyanide - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
6-amino-4-(3-hydroxyphenyl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
INCHI
InChI=1S/C14H12N4O2/c1-7-11-12(8-3-2-4-9(19)5-8)10(6-15)13(16)20-14(11)18-17-7/h2-5,12,19H,16H2,1H3,(H,17,18)
InChIKey
NEGLIROVJFKWNW-UHFFFAOYSA-N
Smiles
CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)O
Isomeric SMILES
CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC(=CC=C3)O
PubChem CID
3722212
Molecular Weight
268.276
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
268.270 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Exact Mass
268.096 Da
Monoisotopic Mass
268.096 Da
Topological Polar Surface Area
108.000 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
469.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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