Metronidazole Impurity 47

CAT: 1299-RM-M140447-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-M140447-01Size:10 mg

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

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CAS Number

19765-12-9

Synonyms

2- (2- (2-methyl-4-nitro-1H-imidazol-1-yl) ethoxy) ethan-1-ol

Molecular Formula

C8H13N3O4

Molecular Weight

215.21

Target Alternative Name

Metronidazole

Product Name Synonym

2- (2- (2-methyl-4-nitro-1H-imidazol-1-yl) ethoxy) ethan-1-ol

Chemical Information

Imidazole, 1-((2-hydroxyethoxy)ethyl)-2-methyl-4-nitro-

CAS Number	19765-12-9
PubChem CID	209352
IUPAC Name	2-[2-(2-methyl-4-nitroimidazol-1-yl)ethoxy]ethanol
Molecular Formula	C8H13N3O4
Molecular Weight	215.21
XLogP	-0.7
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	209

SMILES

CC1=NC(=CN1CCOCCO)[N+](=O)[O-]

InChI

InChI=1S/C8H13N3O4/c1-7-9-8(11(13)14)6-10(7)2-4-15-5-3-12/h6,12H,2-5H2,1H3

InChIKey

QVBSLSLSXFFXMW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 19765-12-9

CID: 209352

Formula: C8H13N3O4

MW: 215.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	215.21
XLogP3	-0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	215.09060590
Monoisotopic Mass	215.09060590
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	209
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