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5-Acetyl Imazapyr

CAT: 0572-TRC-A179165-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A179165-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
113052-10-1
Hazard Statement
No Data Available
Smiles
CC(C)C1(C)N=C(NC1=O)c2ncc(cc2C(=O)O)C(=O)C
Molecular Formula
C15 H17 N3 O4
Molecular Weight
303.313
InChI
InChI=1S/C15H17N3O4/c1-7(2)15(4)14(22)17-12(18-15)11-10(13(20)21)5-9(6-16-11)8(3)19/h5-7H,1-4H3,(H,20,21)(H,17,18,22)
Additionnal Information
IUPAC name: 5-acetyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
Shipping Conditions
Room Temperature

Chemical Information

5-Acetyl Imazapyr
CAS Number113052-10-1
PubChem CID19010333
IUPAC Name5-acetyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
Molecular FormulaC15H17N3O4
Molecular Weight303.31
XLogP0.9
Topological Polar Surface Area109
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity543
SMILES
CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)C(=O)C)C(=O)O)C
InChI
InChI=1S/C15H17N3O4/c1-7(2)15(4)14(22)17-12(18-15)11-10(13(20)21)5-9(6-16-11)8(3)19/h5-7H,1-4H3,(H,20,21)(H,17,18,22)
InChIKey
QSMRKLGBLCDQMK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Acetyl Imazapyr
CAS: 113052-10-1
CID: 19010333
Formula: C15H17N3O4
MW: 303.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight303.31
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass303.12190603
Monoisotopic Mass303.12190603
Topological Polar Surface Area109 Ų
Heavy Atom Count22
Formal Charge0
Complexity543
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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