CAS 936-05-0 2-Hydroxymethyl-1-methyl-5-nitroimidazole (HCID 557356)

Names & identifiers

Preferred name: 2-Hydroxymethyl-1-methyl-5-nitroimidazole
IUPAC: (1-methyl-5-nitroimidazol-2-yl)methanol
English name: 1-Methyl-5-nitro-1H-imidazole-2-methanol
Molecular formula: C5H7N3O3
Molecular weight: 157.13

Names & synonyms

936-05-0HMMNI2-Hydroxymethyl-1-methyl-5-nitroimidazole(1-methyl-5-nitroimidazol-2-yl)methanol1-Methyl-2-hydroxymethyl-5-nitroimidazoleImidazole-2-methanol, 1-methyl-5-nitro-HydroxydimetridrazoleD4DG80JB2E1-Methyl-5-nitro-2-imidazolemethanolDTXSID30878799RefChem:434472DTXCID301016831

Show more names

HMMNI Solution, 100ppmMetronidazole Impurity 33Dimetridazole-2-hydroxy D3HMMNI(Dimetridazole-2-hydroxy)Hydroxydimetridazole in methanolHMMNI (nitroimidazole metabolite)Dimetridazole Metabolite A Standard(1-Methyl-5-nitroimidazol-2-yl)meth

213-312-9(1-Methyl-5-nitro-1H-imidazol-2-yl)methanol1-Methyl-5-nitro-1H-imidazole-2-methanolHydroxy Dimetridazoledimetridazole-2-hydroxy(1-Methyl-5-nitro-1H-imidazol-2-yl)-methanolMFCD00159675Hydroxydimetridazole

Database identifiers

CAS: 936-05-0
PubChem CID: 557356
DTXSID: DTXSID30878799
ChEMBL: CHEMBL289777
UNII: D4DG80JB2E
EC Number: 213-312-9
Nikkaji: J62.581G

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 83.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Experimental & physicochemical properties

LogP-0.03

Collision Cross Section · 2 items

133.5 Å² [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]

127.78 Å² [M+H]+

Physicochemical properties

Melting point: 110 · 110-112°C
Boiling point: 281.76 °C · 281.76°C (rough estimate)
Density: 1.489 · 1.4890 (rough estimate)
refractive index: 1.619 · 1.6190 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 3 mg/ml; PBS (pH 7.2): 1 mg/ml
pka: 13.31 · 13.31±0.10(Predicted)
form: Solid
color: Light yellow to Yellow to Orange
Major Application: forensics and toxicologypharmaceutical (small molecule)
InChI: InChI=1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3
InChIKey: JSAQDPJIVQMBAY-UHFFFAOYSA-N
SMILES: C1(CO)N(C)C([N+]([O-])=O)=CN=1
EWG's Food Scores: 1 · 1
FDA UNII: 4 DG80JB2E · D4DG80JB2E
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 8 · GHS08
Signal word: Warning
Hazard statements: 341 · H341-H351
Precautionary statements: 201 · P201-P202-P280-P308+P313-P405-P501
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
RTECS: 6801000 · NI6801000
HS Code: 29332900 · 29332900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Muta · Carc. 2Muta. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (80%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: NI6801000
hs_code: 29332900
Signal word: Warning
Symbol(GHS): GHS08
Storage Class: 11 - Combustible Solids
Hazard statements: H341-H351
Hazard Classifications: Carc. 2Muta. 2
Precautionary statements: P201-P202-P280-P308+P313-P405-P501

Chemistry & industry

Applications · 2 items

DescriptionDimetridazole is a nitroimidazole-based compound with antibacterial and anticoccidial activity. It was once widely used in the treatment of parasitic infections in poultry, cattle, swine and farmed fish until suspected to be carcinogenic and mutagenic to humans. Hydroxy dimetridazole is a metabolite of dimetridazole that may be useful for identifying this nitroimidazole in various agricultural samples through liquid chromatography–tandem mass spectrometry and other methods.

UsesA metabolite of Dimetridazole (D479660).