Ethyl 5-methyl-3-phenylisoxazole-4-carboxylate
Basic information
- CAS
1143-82-4- Standard SMILES
CCOC(=O)c1c(-c2ccccc2)noc1C- InChIKey
WFAYOALRVTWYQB-UHFFFAOYSA-N- Molecular formula
- C13H13NO3
- Average molar mass
- 231.25 g/mol
- Monoisotopic mass
- 231.08954328
Names & identifiers
- Preferred name
- Ethyl 5-methyl-3-phenylisoxazole-4-carboxylate
- IUPAC
- ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
- English name
- Ethyl 5-methyl-3-phenylisoxazole-4-carboxylate
- Molecular formula
- C13H13NO3
- Molecular weight
- 231.25
Names & synonyms
Ethyl 5-methyl-3-phenylisoxazole-4-carboxylate1143-82-4ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-, ethyl ester9Z2F64KTR3MFCD06204535EINECS 214-541-7Cloxacillin Impurity 16ethyl 5-methyl-3-phenyl-isoxazole-4-carboxylateUNII-9Z2F64KTR3Oxacillin sodium Impurity 19SCHEMBL536297
Show more names
8,8'Oxacillin ImpurityOxacillin Impurity 17-dithiobis[6-mercapto-OctanoicacidPenicillin G Procaine Side Chain Ethyl EsterEthyl5-methyl-3-phenyl-4-isoxazolecarboxylateEthyl 5-methyl-3-phenyl-4-isoxazole acrboxalateEthyl 5-methyl-3-phenyl-4-isoxazole carboxalate
DTXSID00150695AKOS015914995AS-91640CS-0441118NS00045442Ethyl5-methyl-3-phenylisoxazole-4-carboxylateF7661605-methyl-3-phenyl-isoxazole-4-carboxylic acid ethyl ester
Database identifiers
- CAS
1143-82-4- PubChem CID
- 70838
- DTXSID
DTXSID00150695- UNII
- 9Z2F64KTR3
- EC Number
- 214-541-7
- Nikkaji
- J203.400J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 52.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 263
Physicochemical properties
- Melting point
- 49 °C · 49 °C
- Boiling point
- 372.9 · 372.9±30.0 °C(Predicted)
- Density
- 1.148 · 1.148±0.06 g/cm3(Predicted)
- pka
- -4.08 · -4.08±0.50(Predicted)
- form
- solid
- InChI
- 1S/C13H13NO3/c1-3-16-13(15)11-9(2)17-14-12(11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3
- InChIKey
- WFAYOALRVTWYQB-UHFFFAOYSA-N
- SMILES
- O=C(OCC)C1=C(C)ON=C1C2=CC=CC=C2
- FDA UNII
- 9 Z2F64KTR3 · 9Z2F64KTR3
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318
- Precautionary statements
- 280 · P280-P305+P351+P338
- WGK Germany
- 3 · WGK 3
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
- wgk
- WGK 3
- hs_code
- 2934999090
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H318
- Hazard Classifications
- Eye Dam. 1
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesEthyl 5-methyl-3-phenylisoxazole-4-carboxylate is the side chain of oxazolidin sodium.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
4 records
Compound notes
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