3-Methyl-5-isoxazolecarboxylic acid
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Basic information
- CAS
3405-77-4- Standard SMILES
Cc1cc(C(=O)O)no1- InChIKey
BNMPIJWVMVNSRD-UHFFFAOYSA-N- Molecular formula
- C5H5NO3
- Average molar mass
- 127.1 g/mol
- Monoisotopic mass
- 127.02694302
Overview
N1 same as NM; RN given refers to parent cpd
Names & identifiers
- Preferred name
- 3-Methyl-5-isoxazolecarboxylic acid
- IUPAC
- 5-methyl-1,2-oxazole-3-carboxylic acid
- English name
- 5-Methylisoxazole-3-carboxylic acid
- Molecular formula
- C5H5NO3
- Molecular weight
- 127.1
Names & synonyms
RefChem:503976225-454-93-Methyl-5-isoxazolecarboxylic acid4857-42-55-carboxy-3-methylisoxazole5-Methylisoxazole-3-carboxylic acid3405-77-45-methyl-1,2-oxazole-3-carboxylic acidMFCD013181625-methyl-3-isoxazolecarboxylic acid3-ISOXAZOLECARBOXYLIC ACID, 5-METHYL-3-CARBOXY-5-METHYLISOXAZOLE
Show more names
5-Methylisooxazole-3-carboxylic acidAKOS PAO-1374BUTTPARK 27\08-47TIMTEC-BB SBB0054375-Methyl-isoxazol-3-carboxylic acid5-Methyl-3-isooxazolecarboxylic acid3-Isoxazolecarboxylicacid, 5-Methyl-
1267623-84-6EINECS 222-289-4UNII-YZP807C30GYZP807C30GSTR04361EINECS 225-454-9STK260850AKOS000263471
Database identifiers
- CAS
3405-77-4、4857-42-5- PubChem CID
- 76947
- DTXSID
DTXSID10878772- UNII
- YZP807C30G
- EC Number
- 222-289-4、225-454-9
- Nikkaji
- J24.399J
Properties
Computed structural propertiesFilling in
- XLogP
- 0.7
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 125
Experimental & physicochemical properties
LogP0.68
Physicochemical properties
- Melting point
- 168 °C · 168 °C
- Boiling point
- 312.5 · 312.5±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), Methanol (Slightly)
- form
- Solid
- pka
- 3.46 · 3.46±0.10(Predicted)
- color
- Off-White to Pale Beige
- BRN
- 114094 · 114094
- InChI
- InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)6-9-3/h2H,1H3,(H,7,8)
- InChIKey
- BNMPIJWVMVNSRD-UHFFFAOYSA-N
- SMILES
- O1C(C)=CC(C(O)=O)=N1
- CAS DataBase Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 10% (1 of 10) of reports.
Warning
H315 (90%): 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 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
Hazard information
Regulatory InformationChemical: 3-Isoxazolecarboxylic acid, 5-methyl-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and Categories
Skin Irrit. 2 (90%)
Acute Tox. 4 (20%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
Chemistry & industry
Applications
Uses5-Methylisoxazole-3-carboxylic Acid is a metabolite of UTL-5b, a structural analog of the anti-arthritic drug, Leflunomide (L322750).
UsesReactant for:Click/aza-Michael or Click/oligomeric alkyl carbodiimide esterification reactionsPreparation of aminopyrazole amide derivatives as Raf kinase inhibitors in melanoma cellsPreparation of trifluoromethoxyphenyl(thiazolyl)pyrroles and other heterocycle-bearing polyfunctionalized pyrroles via chain heterocyclization
UsesReactant for:• ;Click/aza-Michael or Click/oligomeric alkyl carbodiimide esterification reactions1• ;Preparation of aminopyrazole amide derivatives as Raf kinase inhibitors in melanoma cells2• ;Preparation of trifluoromethoxyphenyl(thiazolyl)pyrroles and other heterocycle-bearing polyfunctionalized pyrroles via chain heterocyclization3
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
54 records
Compound notes
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