3-Methyl-1,2-oxazole-4-carboxylic acid

HCID 4589692CAS 17153-20-7

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1nocc1C(=O)O
InChIKey: YBLSBWHFPXDRHC-UHFFFAOYSA-N
Molecular formula: C5H5NO3
Average molar mass: 127.1 g/mol
Monoisotopic mass: 127.02694302

Names & identifiers

Preferred name: 3-Methyl-1,2-oxazole-4-carboxylic acid
IUPAC: 3-methyl-1,2-oxazole-4-carboxylic acid
English name: 3-Methyl-4-isoxazolecarboxylic acid
Molecular formula: C5H5NO3
Molecular weight: 127.1

Names & synonyms

3-methyl-1,2-oxazole-4-carboxylic AcidRefChem:503364681-430-13-Methylisoxazole-4-carboxylic acid17153-20-73-methyl-4-isoxazolecarboxylic acidMFCD013181613-methyl-isoxazole-4-carboxylic acid4-Isoxazolecarboxylic acid, 3-methyl-3-Methylisoxazole-4-carboxylicacid3-Methyl-4-isoxazolecarboxylic Acid;3-Methyl-4

Show more names

AKOS PAO-1630Leflunomide Impurity 6Leflunomide Impurity 133-Methylisoxazole-4-carboxylicaci3-METHYLISOXAZOLE-4-CARBOXYLIC ACID, 98+%

Leflunomide Impurity 3SCHEMBL263448W4B6RR5U86SCHEMBL20505178methylisoxazole-4-carboxylic acidDTXSID204046223-methylisoxazole-s-carboxylic acidSBB019198

Database identifiers

CAS: 17153-20-7
PubChem CID: 4589692
DTXSID: DTXSID20404622
UNII: W4B6RR5U86
EC Number: 681-430-1

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 125

Physicochemical properties

Melting point: 185 · 185-187°C
Boiling point: 303.6 · 303.6±22.0 °C(Predicted)
Density: 1.348 · 1.348±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Slightly)
pka: 2.9 · 2.90±0.25(Predicted)
form: Solid
color: Brown
BRN: 114157 · 114157
InChI: InChI=1S/C5H5NO3/c1-3-4(5(7)8)2-9-6-3/h2H,1H3,(H,7,8)
InChIKey: YBLSBWHFPXDRHC-UHFFFAOYSA-N
SMILES: O1C=C(C(O)=O)C(C)=N1
CAS DataBase Reference: 17153 · 17153-20-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-36/37/39-22
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.