2-(trimethylazaniumyl)acetate hydrate

• ChemBase编号: 107036
• 分子式: C5H13NO3
• 平均质量: 135.16162
• 单一同位素质量: 135.08954328
• SMILES: O.C[N+](C)(C)CC(=O)[O-]
• Canonical SMILES: [O-]C(=O)C[N+](C)(C)C.O
• InChI: InChI=1S/C5H11NO2.H2O/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H2
• InChIKey: NJZRLXNBGZBREL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trimethylazaniumyl)acetate hydrate
• IUPAC传统名: glycine betaine hydrate
• 别名: 甜菜碱 一水合物; βINE MONOHYDRATE; Betaine monohydrate; 2-(Trimethylammonio)acetate hydrate

登记号

• CAS号: 590-47-6
• EC号: 203-490-6; 209-684-7
• MDL号: MFCD00150010
• Beilstein号: 3626258
• PubChem SID: 24891670; 24848568; 162093401
• PubChem CID: 24884197

理论计算性质

• Acid pKa: 2.2595637
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.7238586
• LogD (pH = 7.4): -3.723654
• Log P: -4.494184
• 摩尔折射率: 52.8234 cm^3
• 极化性: 11.840481 Å^3
• 极化表面积: 40.13 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: H2O: soluble0.1 g/mL, clear, colorless

安全信息

• 德国WGK号: 1
• 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%; ≥99.0% (NT); 95+%; 99%
• 线性分子式: (CH3)3N+CH2COO- · H2O

详细说明

Sigma Aldrich - B2754

Biochem/physiol Actions
End-product of oxidative metabolism of choline, betaine is a general methyl donor, in particular in a minor pathway of methionine biosynthesis. It is used to treat homocystinuria, which is a defect in the major pathway of methionine biosynthesis.1

Sigma Aldrich - 14300

Application
βine monohydrate has been used to study nitrogen balance and nutrient digestibility in piglets fed diets deficient in methionine and low in compatible osmolytes. βine monohydrate has also been used to compare the effects of pressure on three layered hydrates.
Biochem/physiol Actions
End-product of oxidative metabolism of choline, betaine is a general methyl donor, in particular in a minor pathway of methionine biosynthesis. It is used to treat homocystinuria, which is a defect in the major pathway of methionine biosynthesis.1

Sigma Aldrich - 219134

Biochem/physiol Actions
End-product of oxidative metabolism of choline, betaine is a general methyl donor, in particular in a minor pathway of methionine biosynthesis. It is used to treat homocystinuria, which is a defect in the major pathway of methionine biosynthesis.1