3-Phenyl-5-(2-piperidinoethyl)isoxazole
Basic information
- CAS
912-12-9- Standard SMILES
O=C(O)CC(O)(CC(=O)O)C(=O)[O-].c1ccc(-c2cc(CC[NH+]3CCCCC3)on2)cc1- InChIKey
WUYWHUFUKXULGK-UHFFFAOYSA-N- Molecular formula
- C22H28N2O8
- Average molar mass
- 448.5 g/mol
- Monoisotopic mass
- 448.18456586
Overview
RN given refers to unspecified citrate
Names & identifiers
- Preferred name
- 3-Phenyl-5-(2-piperidinoethyl)isoxazole
- IUPAC
- 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-phenyl-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole
Names & synonyms
3-Phenyl-5-(2-piperidinoethyl)isoxazole citrateRefChem:9116113-Phenyl-5-(2-piperidinoethyl)isoxazole58446-07-4912-12-9ISOXAZOLE, 3-PHENYL-5-(2-PIPERIDINOETHYL)-, CITRATE2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;3-phenyl-5-(2-piperidin-1-ium-1-ylethyl)-1,2-oxazole
Database identifiers
- CAS
912-12-9- PubChem CID
- 13498
Properties
Computed structural properties
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 481
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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