Metronidazole Impurity 46

CAT: 1299-RM-M140446-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M140446-01Size:10 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

113385-77-6

Synonyms

3- (2-hydroxyethyl) -5- (hydroxyimino) -2-methyl-3,5-dihydro-4H-imidazol-4-one

Molecular Formula

C6H9N3O3

Molecular Weight

171.16

Target Alternative Name

Metronidazole

Product Name Synonym

3- (2-hydroxyethyl) -5- (hydroxyimino) -2-methyl-3,5-dihydro-4H-imidazol-4-one

Chemical Information

3-(2-Hydroxyethyl)-5-(hydroxyimino)-2-methyl-3,5-dihydro-4H-imidazol-4-one

CAS Number	113385-77-6
PubChem CID	136227557
IUPAC Name	3-(2-hydroxyethyl)-2-methyl-5-nitrosoimidazol-4-ol
Molecular Formula	C6H9N3O3
Molecular Weight	171.15
XLogP	-0.1
Topological Polar Surface Area	87.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	166

SMILES

CC1=NC(=C(N1CCO)O)N=O

InChI

InChI=1S/C6H9N3O3/c1-4-7-5(8-12)6(11)9(4)2-3-10/h10-11H,2-3H2,1H3

InChIKey

MIMCHLYAZAFBNX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 113385-77-6

CID: 136227557

Formula: C6H9N3O3

MW: 171.15

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	171.15
XLogP3	-0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	171.06439116
Monoisotopic Mass	171.06439116
Topological Polar Surface Area	87.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	166
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes