Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate

HCID 24820502CAS 888504-28-7

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1nnc(C(=O)[O-])o1.[K+]
InChIKey: BRHMYHXNUGVBCU-UHFFFAOYSA-M
Molecular formula: C4H3KN2O3
Average molar mass: 166.18 g/mol
Monoisotopic mass: 165.97807364

Names & identifiers

Preferred name: Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate
IUPAC: potassium 5-methyl-1,3,4-oxadiazole-2-carboxylate
English name: 5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt
Molecular formula: C4H3KN2O3
Molecular weight: 166.18

Names & synonyms

888504-28-7potassium 5-methyl-1,3,4-oxadiazole-2-carboxylateDTXSID90647544RefChem:373700DTXCID00598295618-215-95-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium saltMFCD080600855-Methyl-1,3,4-oxadiazole-2-carboxylic Acid, Potassium SaltPOTASSIUM 5-METHYL-[1,3,4]OXADIAZOLE-2-CARBOXYLATEpotassium;5-methyl-1,3,4-oxadiazole-2-carboxylateAKOS006285709

Show more names

5-Methyl-Raltegravir Oxadiazole Impurity5-Methyl-1,3,4-oxadiazole-2-carboxylate4-oxadiazole-2-carboxylic acid potassium salt5-methyl-1,3,4-oxadiazole-2-carboxylic acid potassiumpotassiuM 5-Methyl-1,3,4-oxadiazole-2-carboxylic acid5-Methyl-1,3,4-oxadiazole-2-carboxylate,potassium saltPotassium salt, 5-methyl-1,3, 4-oxadiazole-2-carboxylate7,8-difluoro-6,11-dihydro-dibenzo [b, e] thieno-11-alcohol

AS-70543F2147-10325-Methyl-[1,3,4]oxadiazole-2-carboxylic acid, potassium salt1,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, potassium salt (1:1); 1,3,4-Oxadiazole-2-carboxylic acid, 5-methyl-, potassium salt (9CI); 5-Methyl-1,3,4-oxadiazole-2-carboxylic acid potassium; 5-methyl-1,3,4-oxadiazole-2-carboxylic acid potassium salt; Potassium 5-methyl-1,3,4-oxadiazole-2-carboxylatepotassium 5-methyl-Raltegravir Impurity 3FT-06719401,3,4-OXADIAZOLE-2-CARBOXYLIC ACID, 5-METHYL-, POTASSIUM SALT

Database identifiers

CAS: 888504-28-7
PubChem CID: 24820502
DTXSID: DTXSID90647544
UNII: JQQ7289UK3
EC Number: 618-215-9

Properties

Computed structural properties

Topological polar surface area: 79.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 132

Physicochemical properties

Melting point: 258.3 °C · 258.3 °C (decomp)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Water
form: Solid
color: Off-White
InChI: InChI=1S/C4H4N2O3.K/c1-2-5-6-3(9-2)4(7)8;/h1H3,(H,7,8);/q;+1/p-1
InChIKey: BRHMYHXNUGVBCU-UHFFFAOYSA-M
SMILES: C1(C(=O)[O-])OC(C)=NN=1.[K+]
Symbol(GHS): 8 · GHS08
Signal word: Warning
Hazard statements: 361 · H361
Precautionary statements: 201 · P201-P202-P281-P308+P313-P405-P501
WGK Germany: 3 · 3
HS Code: 2918.99 · 2918.99.4700
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.