2-amino-4-(ethylsulfanyl)butanoic acid

• ChemBase编号: 102437
• 分子式: C6H13NO2S
• 平均质量: 163.23792
• 单一同位素质量: 163.06669966
• SMILES: CCSCCC(N)C(=O)O
• Canonical SMILES: CCSCCC(C(=O)O)N
• InChI: InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
• InChIKey: GGLZPLKKBSSKCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(ethylsulfanyl)butanoic acid
• IUPAC传统名: ethionine; (D)-ethionine
• 别名: DL-2-氨基-4-(乙硫基)丁酸; DL-乙硫氨基酪酸; 2-Amino-4-(Ethylthio)butyric Acid; S-Ethyl-DL-Homocysteine; DL-ETHIONINE; S-Ethyl-L-homocysteine; Ethionine; 4-ETHYL THIOBUTYRIC ACID; S-Ethyl-homocysteine; D,L-2-Amino-4-(ethylthio)butyric Acid; CN 8676; NSC-751; D,L-Ethionine; 2-Amino-4-(ethylthio)butanoic acid; DL-2-Amino-4-(ethylthio)butyric acid; DL-Ethionine

登记号

• CAS号: 67-21-0; 13073-35-3
• EC号: 200-647-0
• MDL号: MFCD00063102
• Beilstein号: 1722529
• 默克索引号: 143738
• PubChem SID: 24894606; 162089819
• PubChem CID: 6205
• CHEMBL: 203187
• Chemspider ID: 5970
• 维基百科标题: Ethionine

理论计算性质

• Acid pKa: 2.6062443
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.936398
• LogD (pH = 7.4): -1.9391353
• Log P: -1.9361717
• 摩尔折射率: 42.3838 cm^3
• 极化性: 16.90167 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White to Off-White Solid
• 熔点: >220°C (dec.); 269°C (decomposes); ca 265°C dec.

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: ES6825200
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 36/37/38; 40; R:22
• 安全公开号: 26; 36/37; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H351
• GHS警示性声明: P261-P305 + P351 + P338; P280H
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ~99%; ≥95% (TLC); 98%; 99%
• 线性分子式: C2H5SCH2CH2CH(NH2)COOH

详细说明

MP Biomedicals - 02101662

Crystalline
Purity: ~99%

MP Biomedicals - 05220956

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E5139

Biochem/physiol Actions
DL-Ethionine is a racemic mixture of the anti-methylation agent L-Ethionine and its enantiomer D-Ethionine. DL-Ethionine is used as a dietary supplement to accelerate cholangiocarcinogenesis in vivo. DL-Ethionine is used to induce oxidative stress in liver to study the levels and activities of anti-oxidative enzymes and compounds such as glutathione.