trimethyl(2-oxoethyl)azanium chloride

• ChemBase ID: 82302
• Molecular Formular: C5H12ClNO
• Molecular Mass: 137.60788
• Monoisotopic Mass: 137.06074169
• SMILES: [N+](C)(C)(C)CC=O.[Cl-]
• Canonical SMILES: O=CC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C5H12NO.ClH/c1-6(2,3)4-5-7;/h5H,4H2,1-3H3;1H/q+1;/p-1
• InChIKey: FSKVGWXINKZUKS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(2-oxoethyl)azanium chloride
• IUPAC Traditional name: BTL chloride; betaine aldehyde chloride
• Synonyms: 2-Oxo-N,N,N-trimethylethanaminium chloride; Betaine aldehyde chloride; (2-Oxoethyl)trimethylammonium chloride; (Formylmethyl)trimethylammonium chloride; Betaine aldehyde chloride; Betaine Aldehyde Chloride

Database IDs

• CAS Number: 7758-31-8
• MDL Number: MFCD00063509
• PubChem SID: 24278267; 162069421
• PubChem CID: 2735510

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -4.6528
• LogD (pH = 7.4): -4.6528
• Log P: -4.6528
• Molar Refractivity: 41.0609 cm^3
• Polarizability: 11.475996 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 139-141(dec.)°C; 139-141°C (dec.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant/Very Hygroscopic/Store under Argon/Keep Cold
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: >99% (TLC)

DETAILS

Apollo Scientific Ltd - OR2501

Intermediate in the enzymatic oxidation of choline to betaine.

Sigma Aldrich - B3650

Biochem/physiol Actions
Betaine aldehyde is the physiological intermediate in the oxidation of choline to betaine. Mechanistic studies show that in aqueous solution, it exists predominantly (99%) as the diol (hydrate) form.1
包装
10 mg in autosmp vl
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. B3650.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - B325000

Intermediate in the enzymatic oxidation of choline to betaine.

REFERENCES

• J. Biol. Chem., 234, 1171 (1959)