Isoxazole, 3-(2-(dimethylamino)ethyl)-5-phenyl-, citrate (1:1)

HCID 13488

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Basic information

CAS: 908-52-1
Standard SMILES: C[NH+](C)CCc1cc(-c2ccccc2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIKey: AJOONPKVRJWLBG-UHFFFAOYSA-N
Molecular formula: C19H24N2O8
Average molar mass: 408.4 g/mol
Monoisotopic mass: 408.15326573

Names & identifiers

Preferred name: Isoxazole, 3-(2-(dimethylamino)ethyl)-5-phenyl-, citrate (1:1)
IUPAC: 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;dimethyl-[2-(5-phenyl-1,2-oxazol-3-yl)ethyl]azanium

Names & synonyms

3-(2-(Dimethylamino)ethyl)-5-phenylisoxazole citrate908-52-1ISOXAZOLE, 3-(2-(DIMETHYLAMINO)ETHYL)-5-PHENYL-, CITRATE (1:1)DTXSID40238264RefChem:350201DTXCID60160755N,N-Dimethyl-2-(5-phenyl-1,2-oxazol-3-yl)ethan-1-aminium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate

Database identifiers

CAS: 908-52-1
PubChem CID: 13488
DTXSID: DTXSID40238264

Properties

Computed structural properties

Topological polar surface area: 165 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 9
Rotatable bonds: 8
Heavy atoms: 29
Formal charge: 0
Complexity: 424

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