Isoxazole, 5-(2-(diethylamino)ethyl)-3-(3-pyridyl)-, citrate

HCID 26959

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Basic information

CAS: 14908-97-5
Standard SMILES: CC[NH+](CC)CCc1cc(-c2cccnc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIKey: ITQLLNUKISHZLN-UHFFFAOYSA-N
Molecular formula: C20H27N3O8
Average molar mass: 437.4 g/mol
Monoisotopic mass: 437.17981483

Names & identifiers

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

Names & synonyms

ISOXAZOLE, 5-(2-(DIETHYLAMINO)ETHYL)-3-(3-PYRIDYL)-, CITRATE3-(3-Pyridyl)-5-(2-(diethylamino)ethyl)-isoxazole citrate14908-97-5DTXSID30164164RefChem:350234DTXCID3086655N,N-Diethyl-2-[3-(pyridin-3-yl)-1,2-oxazol-5-yl]ethan-1-aminium 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate

Database identifiers

CAS: 14908-97-5
PubChem CID: 26959
DTXSID: DTXSID30164164

Properties

Computed structural properties

Topological polar surface area: 178 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 10
Heavy atoms: 31
Formal charge: 0
Complexity: 455

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