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Compound Fr13945

CAT: 0013-GTR19270010-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19270010-01Size:1 mg
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Description
Compound Fr13945, with CAS No. 33098-21-4, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13945 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
33098-21-4
Smiles
Cc1ccc (cc1) -n1ncc (Cl) c (Cl) c1=O
Molecular Formula
C11H8Cl2N2O
Molecular Weight
255.1
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4,5-Dichloro-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one
CAS Number33098-21-4
PubChem CID2774757
IUPAC Name4,5-dichloro-2-(4-methylphenyl)pyridazin-3-one
Molecular FormulaC11H8Cl2N2O
Molecular Weight255.10
XLogP2.4
Topological Polar Surface Area32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count16
Formal Charge0
Complexity357
SMILES
CC1=CC=C(C=C1)N2C(=O)C(=C(C=N2)Cl)Cl
InChI
InChI=1S/C11H8Cl2N2O/c1-7-2-4-8(5-3-7)15-11(16)10(13)9(12)6-14-15/h2-6H,1H3
InChIKey
OWPCMQKRJFNLHF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,5-Dichloro-2-(4-methylphenyl)-2,3-dihydropyridazin-3-one
CAS: 33098-21-4
CID: 2774757
Formula: C11H8Cl2N2O
MW: 255.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight255.10
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass254.0013683
Monoisotopic Mass254.0013683
Topological Polar Surface Area32.7 Ų
Heavy Atom Count16
Formal Charge0
Complexity357
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
GTR19270012-01Compound Fr13955
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GTR19270009-01Compound Fr13943
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GTR19269861-01Compound Fr12945
GTR19269932-01Compound Fr13547
GTR19269928-01Compound Fr13491
GTR19269926-01Compound Fr13454
GTR19269925-01Compound Fr13453

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PDK0296-01Compound PDK0296
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