Hydroxy metronidazole

CAT: 0926-FH24048-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-FH24048-02Size:50 mg

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CAS Number

4812-40-2

Synonyms

2- (Hydroxymethyl) -5-nitro-1H-imidazole-1-ethanol

MDL Number

MFCD01721480

Smiles

C1=C (N (C (=N1) CO) CCO) [N+] (=O) [O-]

Molecular Formula

C6H9N3O4

Molecular Weight

187.15 g/mol

Controlled

Chemical Information

Hydroxymetronidazole

Metronidazole-OH is a member of imidazoles and a C-nitro compound.

CAS Number	4812-40-2
PubChem CID	121858
IUPAC Name	2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol
Molecular Formula	C6H9N3O4
Molecular Weight	187.15
XLogP	-1.3
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	183

SMILES

C1=C(N(C(=N1)CO)CCO)[N+](=O)[O-]

InChI

InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2

InChIKey

AEHPOYAOLCAMIU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4812-40-2

CID: 121858

Formula: C6H9N3O4

MW: 187.15

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	187.15
XLogP3	-1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	187.05930578
Monoisotopic Mass	187.05930578
Topological Polar Surface Area	104 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	183
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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