5-Acetyl imazapyr

CAT: 0926-NEA05210-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-NEA05210-01Size:10 mg

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CAS Number

113052-10-1

Smiles

CC (C) C1 (C (=O) NC (=N1) C2=C (C=C (C=N2) C (=O) C) C (=O) O) C

Molecular Formula

C15H17N3O4

Molecular Weight

303.31 g/mol

Controlled

Chemical Information

5-Acetyl Imazapyr

CAS Number	113052-10-1
PubChem CID	19010333
IUPAC Name	5-acetyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
Molecular Formula	C15H17N3O4
Molecular Weight	303.31
XLogP	0.9
Topological Polar Surface Area	109
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	543

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

CAS: 113052-10-1

CID: 19010333

Formula: C15H17N3O4

MW: 303.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	303.31
XLogP3	0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	303.12190603
Monoisotopic Mass	303.12190603
Topological Polar Surface Area	109 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	543
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
CEA77162-01	5-Hydroxy imazapyr
GDA33434-01	Imazapyr
PBA05582-01	5-Acetyl-2-hydroxybenzonitrile
FA36703-01	2-Acetyl-5-bromothiophene
A-0400-01	N-Acetyl-5-acetoxytryptamine
FA52457-01	1-Acetyl-5-bromoindoline
FA52362-01	N-Acetyl-5-benzyloxytryptamine
FA17059	5-Acetyl-2-aminobenzonitrile
IA167155-01	5'-O-Acetyl ribavirin
NEC50810-01	2-Acetyl-5-fluorobenzonitrile