CAS 10030-88-3

β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, ion(1-), (R)-, 2-hydroxy-N,N,N-trimethylethanaminium

Description:

The chemical substance known as β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, ion(1-), (R)-, 2-hydroxy-N,N,N-trimethylethanaminium, with CAS number 10030-88-3, is a quaternary ammonium compound characterized by its complex structure that includes a β-alanine moiety and a trimethylated ethanolamine group. This compound typically exhibits properties such as solubility in water due to its ionic nature, which is influenced by the presence of the quaternary ammonium group. It may also display biological activity, potentially acting as a neurotransmitter or a modulator in various biochemical pathways. The presence of hydroxyl groups contributes to its reactivity and potential interactions with other biomolecules. Additionally, the stereochemistry indicated by the (R)- configuration suggests specific spatial arrangements that may influence its biological function and interactions. Overall, this compound is of interest in both biochemical research and potential therapeutic applications, particularly in areas related to neurochemistry and metabolic processes.

Formula: C₉H₁₆NO₅·C₅H₁₄NO

InChI: InChI=1S/C9H17NO5.C5H14NO/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;1-6(2,3)4-5-7/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);7H,4-5H2,1-3H3/q;+1/p-1/t7-;/m0./s1

InChI key: InChIKey=HXCGBBALZREMAS-FJXQXJEOSA-M

SMILES: [C@@H](C(CO)(C)C)(C(NCCC([O-])=O)=O)O.C([N+](C)(C)C)CO

Synonyms:

• Choline, pantothenate
• β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, ion(1-), (R)-, 2-hydroxy-N,N,N-trimethylethanaminium
• Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with (R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-β-alanine (1:1)

β-Alanine, N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-, ion(1-), (R)-, 2-hydroxy-N,N,N-trimethylethanaminium (9CI)

CAS: 10030-88-3

Formula: C₁₄H₃₀N₂O₆

Molecular weight: 322.3978

Ref: IN-DA0001IY