4-Methyl-1,2,5-oxadiazole-3-carboxylic acid

HCID 314768

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 58677-34-2
Standard SMILES: Cc1nonc1C(=O)O
InChIKey: GAIAHHRZVGJYQW-UHFFFAOYSA-N
Molecular formula: C4H4N2O3
Average molar mass: 128.09 g/mol
Monoisotopic mass: 128.02219199

Names & identifiers

Preferred name: 4-Methyl-1,2,5-oxadiazole-3-carboxylic acid
IUPAC: 4-methyl-1,2,5-oxadiazole-3-carboxylic acid
English name: 4-methyl-1,2,5-oxadiazole-3-carboxylic acid
Molecular formula: C4H4N2O3
Molecular weight: 128.09

Names & synonyms

4-methyl-1,2,5-oxadiazole-3-carboxylic acidDTXSID00310934RefChem:524867DTXCID00262060675-516-858677-34-24-Methylfurazan-3-carboxylic acid4-Methyl-furazan-3-carboxylic acidMFCD00461519NSC234497SCHEMBL261709NSC-234497

Show more names

4-methyl-1,2,5-oxadiazole-3-carboxylic acid - [M87030]4-methyl-1,2,5-oxadiazole-3-carboxylic acid(SALTDATA: FREE)

SY0792004-methyl-1,2,5-oxadiazole-3-carboxylicacidCS-0099433EN300-75674S122901,2,5-oxadiazole-3-carboxylic acid, 4-methyl-4-?Methyl-?1,?2,?5-?oxadiazole-?3-?carboxylic AcidFT-0677184

Database identifiers

CAS: 58677-34-2
PubChem CID: 314768
DTXSID: DTXSID00310934
EC Number: 675-516-8

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 76.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 74 °C · 74 °C
Boiling point: 286.5 · 286.5±32.0 °C(Predicted)
Density: 1.464 · 1.464±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: Acetone (Sparingly), Methanol (Slightly)
form: Solid
pka: 2.34 · 2.34±0.32(Predicted)
color: White to Off-White
InChI: InChI=1S/C4H4N2O3/c1-2-3(4(7)8)6-9-5-2/h1H3,(H,7,8)
InChIKey: GAIAHHRZVGJYQW-UHFFFAOYSA-N
SMILES: O1N=C(C)C(C(O)=O)=N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses4-Methyl-1,2,5-oxadiazole-3-carboxylic Acid is a reactant in the preparation of a novel glycogen synthase kinase-3β Inhibitor which may be used in the treatment of bipolar disorder, treating mania and depression.