trimethyl(2-oxoethyl)azanium chloride

• ChemBase编号: 82302
• 分子式: C5H12ClNO
• 平均质量: 137.60788
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: trimethyl(2-oxoethyl)azanium chloride
• IUPAC传统名: BTL chloride; betaine aldehyde chloride
• 别名: 2-Oxo-N,N,N-trimethylethanaminium chloride; Betaine aldehyde chloride; (2-Oxoethyl)trimethylammonium chloride; (Formylmethyl)trimethylammonium chloride; Betaine aldehyde chloride; Betaine Aldehyde Chloride

登记号

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

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -4.6528
• LogD (pH = 7.4): -4.6528
• Log P: -4.6528
• 摩尔折射率: 41.0609 cm^3
• 极化性: 11.475996 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: White Solid
• 熔点: 139-141(dec.)°C; 139-141°C (dec.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Irritant/Very Hygroscopic/Store under Argon/Keep Cold
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: >99% (TLC)

详细说明

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.

参考文献

• J. Biol. Chem., 234, 1171 (1959)