Isoxazole, 5-(2-(dimethylamino)ethyl)-3-(2-pyridyl)-, citrate
Basic information
- CAS
14732-53-7- Standard SMILES
C[NH+](C)CCc1cc(-c2ccccn2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]- InChIKey
TWRRLZXONXBZHH-UHFFFAOYSA-N- Molecular formula
- C18H23N3O8
- Average molar mass
- 409.4 g/mol
- Monoisotopic mass
- 409.1485147
Names & identifiers
- Preferred name
- Isoxazole, 5-(2-(dimethylamino)ethyl)-3-(2-pyridyl)-, citrate
- IUPAC
- 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-(3-pyridin-2-yl-1,2-oxazol-5-yl)ethyl]azanium
Names & synonyms
14732-53-7ISOXAZOLE, 5-(2-(DIMETHYLAMINO)ETHYL)-3-(2-PYRIDYL)-, CITRATE3-(2-Pyridyl)-5-(2-(dimethylamino)ethyl)-isoxazole citrateDTXSID50163674RefChem:350240DTXCID2086165N,N-Dimethyl-2-[3-(pyridin-2-yl)-1,2-oxazol-5-yl]ethan-1-aminium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate
Database identifiers
- CAS
14732-53-7- PubChem CID
- 26847
- DTXSID
DTXSID50163674
Properties
Computed structural properties
- Topological polar surface area
- 178 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 432
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Compound notes
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