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

HCID 13495

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Basic information

CAS: 912-02-7
Standard SMILES: CC[NH+](CC)CCc1cc(-c2ccccc2)on1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIKey: MBRCQFGYINKZOH-UHFFFAOYSA-N
Molecular formula: C21H28N2O8
Average molar mass: 436.5 g/mol
Monoisotopic mass: 436.18456586

Overview

3-(2-(Diethylamino)ethyl)-5-phenylisoxazole citrate is a carbonyl compound.

Names & identifiers

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

Names & synonyms

3-(2-(Diethylamino)ethyl)-5-phenylisoxazole citrate912-02-7ISOXAZOLE, 3-(2-(DIETHYLAMINO)ETHYL)-5-PHENYL-, CITRATE (1:1)DTXSID20238444RefChem:350200DTXCID401609352-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(5-phenyl-1,2-oxazol-3-yl)ethyl]azaniumCHEBI:192393N,N-Diethyl-2-(5-phenyl-1,2-oxazol-3-yl)ethan-1-aminium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate

Database identifiers

CAS: 912-02-7
PubChem CID: 13495
DTXSID: DTXSID20238444
ChEBI: CHEBI:192393

Properties

Computed structural properties

Topological polar surface area: 165 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 9
Rotatable bonds: 10
Heavy atoms: 31
Formal charge: 0
Complexity: 446

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