Metronidazole Benzoate

CAT: 0607-C6418-10000Size: 10 gDry Ice: NoHazardous: No

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CAT#:0607-C6418-10000Size:10 g

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CAS Number

13182-89-3

Product Name Alternative

2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl benzoate

Sequence

Benzoyl metronidazole

Purity

0.9986

Solubility

insoluble in H2O; ≥34.4 mg/mL in EtOH; ≥43.3 mg/mL in DMSO

Smiles

O=C(OCCN1C(C)=NC=C1[N+]([O-])=O)C2=CC=CC=C2

Molecular Formula

C13H13N3O4

Molecular Weight

275.26

Shipping Conditions

Blue ice

Storage Conditions

Store at -20°C.

Chemical Information

Metronidazole Benzoate

Metronidazole benzoate is a benzoate ester resulting from the formal condensation of benzoic acid with the hydroxy group of metronidazole. It has a role as an antimicrobial agent, an antiparasitic agent, an antibacterial drug, a prodrug and an antitrichomonal drug. It is functionally related to a benzoic acid and a metronidazole.

CAS Number	13182-89-3
PubChem CID	83213
IUPAC Name	2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate
Molecular Formula	C13H13N3O4
Molecular Weight	275.26
XLogP	2
Topological Polar Surface Area	89.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	20
Formal Charge	0
Complexity	352

SMILES

CC1=NC=C(N1CCOC(=O)C2=CC=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(17)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3

InChIKey

CUUCCLJJOWSASK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13182-89-3

CID: 83213

Formula: C13H13N3O4

MW: 275.26

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	275.26
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	275.09060590
Monoisotopic Mass	275.09060590
Topological Polar Surface Area	89.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	352
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

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Alternative Products

Catalog	Name
GP6954-1g	Metronidazole benzoate
HY-122975R-01	Metronidazole Benzoate (Standard)
M3600-01	Metronidazole

Metronidazole Benzoate

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