Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyridazines and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyridazines
Alternative Parents	Fluorobenzenes N-substituted imidazoles Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenylpyridazine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Azacycle - Organonitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

GRIN2B Tclin Glutamate receptor ionotropic, NMDA 2B (1 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GRIN2B Tclin Glutamate [NMDA] receptor subunit epsilon 2 (467 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	318.300 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	318.109 Da
Monoisotopic Mass	318.109 Da
Topological Polar Surface Area	43.600 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	384.000
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	1

Solution Calculators

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Reviews

Canonical Smiles	CC1=NC=CN1CC2=NN=CC(=C2)C3=CC(=C(C=C3)F)C(F)F
IUPAC Name	5-[3-(difluoromethyl)-4-fluorophenyl]-3-[(2-methylimidazol-1-yl)methyl]pyridazine
InChIKey	BOVUHBFXPNLTKF-UHFFFAOYSA-N
INCHI	1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3
Isomeric SMILES	CC1=NC=CN1CC2=NN=CC(=C2)C3=CC(=C(C=C3)F)C(F)F
PubChem CID	22240172
Molecular Weight	318.3

EVT-101 free base , CAS No.627525-33-1

Specifications