methyl (2R)-2-amino-3-sulfanylpropanoate hydrochloride

• ChemBase编号: 70134
• 分子式: C4H10ClNO2S
• 平均质量: 171.6457
• 单一同位素质量: 171.01207725
• SMILES: C(=O)([C@@H](N)CS)OC.Cl
• Canonical SMILES: COC(=O)[C@H](CS)N.Cl
• InChI: InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H/t3-;/m0./s1
• InChIKey: WHOHXJZQBJXAKL-DFWYDOINSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-amino-3-sulfanylpropanoate hydrochloride
• IUPAC传统名: cysteine methyl ester hydrochloride
• 别名: L-半胱氨酸甲酯 盐酸盐; L-Cysteine Methyl Ester Hydrochloride; (R)-Cysteine Methyl Ester Hydrochloride; LJ 48; Methyl (R)-2-Amino-3-mercaptopropanoate Hydrochloride; Methyl L-Cysteinate Hydrochloride; Methyl Cysteine Hydrochloride; Methyl α-Amino-β-mercaptopropionate Hydrochloride; Methyl β-Mercaptoalanine Hydrochloride; NSC 161611; Pectite; Visclair; Zeotin; Mecysteine Hydrochloride; L-Cysteine methyl ester hydrochloride; Mecystein HCl; Acdrile; Actiol; Methyl cysteine HCl; L-Cysteine methyl ester hydrochloride

登记号

• CAS号: 18598-63-5
• EC号: 242-435-0
• MDL号: MFCD00038985
• Beilstein号: 3685824
• PubChem SID: 162035859; 24865699
• PubChem CID: 2733208

理论计算性质

• Acid pKa: 9.958875
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.9473101
• LogD (pH = 7.4): -0.5501284
• Log P: -0.3842653
• 摩尔折射率: 32.9927 cm^3
• 极化性: 13.479212 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: ~140 °C; 140-141°C (dec.); 142 °C (dec.)(lit.)
• 比旋光度: [α]20/D -1.8°, c = 10 in methanol; [α]20/D -2.1±0.2°, c = 10% in methanol

安全信息

• 保存条件: 0°C
• 保存注意事项: IRRITANT
• RTECS编号: HA2460000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 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: ≥99.0% (RT); 95+%; 98%
• 级别: puriss.
• 线性分子式: HSCH2CH(NH2)COOCH3 · HCl

详细说明

MP Biomedicals - 02150750

Hydrochloride
Crystalline

Sigma Aldrich - 410209

包装
25 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 30160

Other Notes
例如用于合成多肽1；用羰基化合物制备噻唑烷-4-羧化物?2,3,4

Toronto Research Chemicals - M203100

A mucolytic. An effective drug for the treatment of liver failure. Shown to effectively inhibit the binding of ethynylestradiol metabolites to protein and nucleic acids.

参考文献

• Tsukamoto, T. et al.: Oyo Yakuri, 17, 825 (1979)
• Bolt, H. M. et al.: J. Steroid Biochem., 5, 179 (1979)
• Komatsu, H. et al.: Oyo Yakuri, 19, 709 (1979)