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3-Descarboxy Imazethapyr

CAT: 0572-TRC-D289620-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D289620-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
89084-60-6
Hazard Statement
No Data Available
Smiles
CCc1ccc(nc1)C2=NC(C)(C(C)C)C(=O)N2
Molecular Formula
C14 H19 N3 O
Molecular Weight
245.32
InChI
InChI=1S/C14H19N3O/c1-5-10-6-7-11(15-8-10)12-16-13(18)14(4,17-12)9(2)3/h6-9H,5H2,1-4H3,(H,16,17,18)
Additionnal Information
IUPAC name: 2-(5-ethylpyridin-2-yl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one
Shipping Conditions
Room Temperature

Chemical Information

3-Descarboxy Imazethapyr
CAS Number89084-60-6
PubChem CID13339818
IUPAC Name2-(5-ethyl-2-pyridinyl)-4-methyl-4-propan-2-yl-1H-imidazol-5-one
Molecular FormulaC14H19N3O
Molecular Weight245.32
XLogP2.5
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count18
Formal Charge0
Complexity364
SMILES
CCC1=CN=C(C=C1)C2=NC(C(=O)N2)(C)C(C)C
InChI
InChI=1S/C14H19N3O/c1-5-10-6-7-11(15-8-10)12-16-13(18)14(4,17-12)9(2)3/h6-9H,5H2,1-4H3,(H,16,17,18)
InChIKey
VJPWANUEKPAZNG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Descarboxy Imazethapyr
CAS: 89084-60-6
CID: 13339818
Formula: C14H19N3O
MW: 245.32
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight245.32
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass245.152812238
Monoisotopic Mass245.152812238
Topological Polar Surface Area54.4 Ų
Heavy Atom Count18
Formal Charge0
Complexity364
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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