4,5-Isoxazoledicarboxylic acid, 4,5-dihydro-3-phenyl-, dimethyl ester, cis-
Basic information
- CAS
17669-30-6- Standard SMILES
COC(=O)C1ON=C(c2ccccc2)C1C(=O)OC- InChIKey
RZUSIVILFUXVKH-UHFFFAOYSA-N- Molecular formula
- C13H13NO5
- Average molar mass
- 263.25 g/mol
- Monoisotopic mass
- 263.07937252
Names & identifiers
- Preferred name
- 4,5-Isoxazoledicarboxylic acid, 4,5-dihydro-3-phenyl-, dimethyl ester, cis-
- IUPAC
- dimethyl 3-phenyl-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
- English name
- 4,5-Dihydro-3-phenylisoxazole-4,5-dicarboxylic acid dimethyl ester
- Molecular formula
- C13H13NO5
- Molecular weight
- 263.25
Names & synonyms
17669-30-64,5-Isoxazoledicarboxylic acid, 4,5-dihydro-3-phenyl-, dimethyl ester, cis-dimethyl 3-phenyl-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate2-Isoxazoline-4,5-dicarboxylic acid, 3-phenyl-, dimethyl ester, cis-DTXSID609388304,5-Dihydro-3-phenylisoxazole-4,5-dicarboxylic acid dimethyl ester4,5-Isoxazoledicarboxylic acid, 4,5-dihydro-3-phenyl-, 4,5-dimethyl ester, (4R,5S)-rel-
Database identifiers
- CAS
17669-30-6- PubChem CID
- 140266
- DTXSID
DTXSID60938830- Nikkaji
- J105.019B
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 74.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 386
Physicochemical properties
- Boiling point
- 371.3 · 371.3±52.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
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Compound notes
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