Basic information
- CAS
15055-81-9- Standard SMILES
COC(=O)c1ccno1- InChIKey
ILPCPKZAAQXHKL-UHFFFAOYSA-N- Molecular formula
- C5H5NO3
- Average molar mass
- 127.1 g/mol
- Monoisotopic mass
- 127.02694302
Names & identifiers
- Preferred name
- Methyl isoxazole-5-carboxylate
- IUPAC
- methyl 1,2-oxazole-5-carboxylate
- English name
- METHYL ISOXAZOLE-5-CARBOXYLATE
- Molecular formula
- C5H5NO3
- Molecular weight
- 127.1
Names & synonyms
Methyl isoxazole-5-carboxylate15055-81-9methyl 1,2-oxazole-5-carboxylate5-Isoxazolecarboxylic acid, methyl esterMFCD01570794Isoxazole-5-carboxylic acid methyl ester5-Isoxazolecarboxylic Acid Methyl EsterAKOS PAO-1372Methylisoxazole-5-carboxylateSCHEMBL4066379SCHEMBL5185977DTXSID20371683
Show more names
methyl oxazole-5-carboxylatemethyl 5-isoxazolcarboxylatemethyl isoxazole-5-carboxylate - [M83091]Isoxazole-5-carboxylic acid ethyl esterMethyl 1,2-oxazole-5-carboxylate, 5-(Methoxycarbonyl)isozazole
ILPCPKZAAQXHKL-UHFFFAOYSA-NALBB-027244GEO-02776SBB019121STK510319AKOS003672830AS-64776SY078826
Database identifiers
- CAS
15055-81-9- PubChem CID
- 2736892
- DTXSID
DTXSID20371683- Nikkaji
- J1.403.630J
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 115
Physicochemical properties
- Melting point
- 48 · 48-51
- Boiling point
- 203.9 · 203.9±13.0 °C(Predicted)
- Density
- 1.229 · 1.229±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- -3.88 · -3.88±0.50(Predicted)
- Appearance
- Off-white to light brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Safety Statements
- 22 · 22-24/25
- Hazard Note
- Irritant
- HS Code
- 2934999090 · 2934999090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses5-Isoxazolecarboxylic Acid Methyl Ester is used as a reagent in the synthesis of pyridine derivatives as integrase inhibitors and antiviral agents. 5-Isoxazolecarboxylic Acid Methyl Ester is also a useful synthetic intermediate in the preparation of pyrazolopyrimidine derivatives useful in the prevention and treatment of cancer.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers51 total
宁波振岳医药科技有限公司19817745290 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Suzhou ARTK Medchem Co., Ltd.
Related reactions
180 records
Compound notes
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