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WAY-637221-A - 10mM in DMSO, high purity , CAS No.52855-74-0
Basic Description
Synonyms
2-(1H-imidazol-2-yl)-1-phenylethanone hydrochloride | 52855-74-0 | 52855-75-1 | 2-(1H-imidazol-2-yl)-1-phenylethan-1-one hydrochloride | 2-(1H-imidazol-2-yl)-1-phenylethanone;hydrochloride | starbld0012621 | SCHEMBL5851393 | DTXSID30623983 | NKLVQCJYDKQJQE-UHFFFAOYSA-N | M
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
p38 MAPK inhibitor
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Ketones - Aryl ketones - Phenylketones
Direct Parent
Alkyl-phenylketones
Alternative Parents
Benzoyl derivatives Aryl alkyl ketones Imidazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Alkyl-phenylketone - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Hydrochloride - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
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.
Product Properties
ALogP
1.562
HBD Count
1
Rotatable Bond
3
Names and Identifiers
IUPAC Name
2-(1H-imidazol-2-yl)-1-phenylethanone;hydrochloride
INCHI
InChI=1S/C11H10N2O.ClH/c14-10(8-11-12-6-7-13-11)9-4-2-1-3-5-9;/h1-7H,8H2,(H,12,13);1H
InChIKey
NKLVQCJYDKQJQE-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C(=O)CC2=NC=CN2.Cl
Isomeric SMILES
C1=CC=C(C=C1)C(=O)CC2=NC=CN2.Cl
PubChem CID
22258221
Molecular Weight
186.21
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mM) Max Solubility
10
Molecular Weight
222.670 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
222.056 Da
Monoisotopic Mass
222.056 Da
Topological Polar Surface Area
45.800 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
199.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
2
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