2-[(4-hydroxy-1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]acetic acid

• ChemBase编号: 12543
• 分子式: C6H11NO5S
• 平均质量: 209.22024
• 单一同位素质量: 209.03579346
• SMILES: C1(C(CS(=O)(=O)C1)NCC(=O)O)O
• Canonical SMILES: OC(=O)CNC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C6H11NO5S/c8-5-3-13(11,12)2-4(5)7-1-6(9)10/h4-5,7-8H,1-3H2,(H,9,10)
• InChIKey: STVZCHIOQLIKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-hydroxy-1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]acetic acid; 2-[(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)amino]acetic acid
• IUPAC传统名: [(4-hydroxy-1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]acetic acid; [(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)amino]acetic acid
• 别名: (4-Hydroxy-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-acetic acid; ((3R,4R)-4-Hydroxy-1,1-dioxo-tetrahydro-116-thiophen-3-ylamino)-acetic acid; 2-((4-hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)amino)acetic acid

登记号

• CAS号: 294669-00-4
• MDL号: MFCD00456643
• PubChem SID: 160975850
• PubChem CID: 2772235

理论计算性质

• Acid pKa: 1.0363952
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.0954423
• LogD (pH = 7.4): -5.1486454
• Log P: -5.0949693
• 摩尔折射率: 42.0125 cm^3
• 极化性: 18.140081 Å^3
• 极化表面积: 103.7 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

• 分配系数: -2.24

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%

详细说明

InterBioScreen - BB_SC-4778

2 Isomers