(2R)-3-[(1-cyano-2-hydroxyethyl)sulfanyl]-2-(2H3)acetamidopropanoic acid; N-cyclohexylcyclohexanamine

• ChemBase编号: 159211
• 分子式: C20H35N3O4S
• 平均质量: 413.5746
• 单一同位素质量: 413.23482762
• SMILES: OCC(SC[C@H](NC(=O)C)C(=O)O)C#N.C1(NC2CCCCC2)CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OCC(C#N)SC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C12H23N.C8H12N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-5(12)10-7(8(13)14)4-15-6(2-9)3-11/h11-13H,1-10H2;6-7,11H,3-4H2,1H3,(H,10,12)(H,13,14)/t;6?,7-/m.0/s1
• InChIKey: AEWZVNHASHNRAX-IOKFPZHUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-[(1-cyano-2-hydroxyethyl)sulfanyl]-2-(^2H₃)acetamidopropanoic acid; N-cyclohexylcyclohexanamine
• IUPAC传统名: (2R)-3-[(1-cyano-2-hydroxyethyl)sulfanyl]-2-(^2H₃)acetamidopropanoic acid; dicha
• 别名: N-(Acetyl-d3)-S-(1-cyano-2-hydroxyethyl)cysteine Dicyclohexylamine Salt; N-Acetyl-S-(1-cyano-2-hydroxyethyl)-L-cysteine-d3 Dicyclohexylamine Salt(Mixture of Diastereomers)

登记号

• PubChem SID: 162253346
• PubChem CID: 57347620

理论计算性质

• Acid pKa: 2.1129708
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.729509
• LogD (pH = 7.4): -5.099801
• Log P: -1.5778509
• 摩尔折射率: 53.5675 cm^3
• 极化性: 20.913927 Å^3
• 极化表面积: 110.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Off-White Solid
• 熔点: 161-163°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - A172082

A labelled metabolite of Acrylonitrile (ACN).

参考文献

• Guengerich, F., et al.: Cancer Res., 41, 4925 (1981)
• Leonard, A., et al.: Mutation Res., 436, 263 (1981)
• Stadler, R., et al.: J. Agric. Food Chem., 52, 5550 (1981)
• Dybing, E., et al.: Food Chem. Toxicol., 43, 365 (1981)
• Rice, J., et al.: Mutation Res.