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Hydroxymetronidazole

Hydroxymetronidazole structure

CAS No:
4812-40-2
Formula:
C6H9N3O4
Chemical Name:
Hydroxymetronidazole
Synonyms:
1H-Imidazole-1-ethanol,2-(hydroxymethyl)-5-nitro-;Imidazole-1-ethanol,2-(hydroxymethyl)-5-nitro-;2-(Hydroxymethyl)-5-nitro-1H-imidazole-1-ethanol;1-(2-Hydroxyethyl)-2-(hydroxymethyl)-5-nitroimidazole;Hydroxymetronidazole;2-[2-(Hydroxymethyl)-5-nitro-1H-imidazol-1-yl]ethan-1-ol
Categories:
Analytical Chemistry > Standard

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Description

Off-White Solid

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

Hydroxymetronidazole Basic Attributes

Molecular Weight：

187.15

Exact Mass：

187.15

UNII：

7RUI9488IL

DSSTox ID：

DTXSID20197426

HScode：

29332900

Characteristics

PSA：

104

XLogP3：

-1.3

Density：

1.61g/cm3

Melting Point：

117-119 °C @ Solvent: Ethanol

Boiling Point：

475.2ºC at 760mmHg

Flash Point：

241.2ºC

Refractive Index：

1.643

Storage Conditions：

-20°C Freezer

Collision Cross Section：

128.2 Å² [M+H]+ [CCS Type: TW]|136.9 Å² [M+H]+ [CCS Type: TW, Method: calibrated with Waters Major Mix]|133.51 Å² [M+H]+

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

safety instructions：

24/25

RTECS Number：

NI5568000

GHS Classification：

|Warning|H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]|P201, P202, P261, P264, P271, P280, P281, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

1-(2-hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole

Hydroxymetronidazole Use and Manufacturing

A metabolite of Metronidazole (M338880).

Computed Properties

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
Heavy Atom Count:13
Complexity:183
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes