cyclohexanaminium 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxybutanoate

• ChemBase编号: 102098
• 分子式: C22H33N3O5S
• 平均质量: 451.57952
• 单一同位素质量: 451.21409217
• SMILES: CC(O)C(NS(=O)(=O)c1cccc2c(cccc12)N(C)C)C(=O)[O-].[NH3+]C1CCCCC1
• Canonical SMILES: CC(C(C(=O)[O-])NS(=O)(=O)c1cccc2c1cccc2N(C)C)O.[NH3+]C1CCCCC1
• InChI: InChI=1S/C16H20N2O5S.C6H13N/c1-10(19)15(16(20)21)17-24(22,23)14-9-5-6-11-12(14)7-4-8-13(11)18(2)3;7-6-4-2-1-3-5-6/h4-10,15,17,19H,1-3H3,(H,20,21);6H,1-5,7H2
• InChIKey: QTBHJGKTOJYJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclohexanaminium 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxybutanoate
• IUPAC传统名: @cyclohexylammonium ion 2-[5-(dimethylamino)naphthalene-1-sulfonamido]-3-hydroxybutanoate
• 别名: DANSYL-DL-THREONINE

登记号

• CAS号: 84540-66-9
• EC号: 283-161-1
• PubChem SID: 162089949
• PubChem CID: 44134656

理论计算性质

• Acid pKa: 3.2405481
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9126753
• LogD (pH = 7.4): -2.1094217
• Log P: -0.1655316
• 摩尔折射率: 101.3695 cm^3
• 极化性: 36.336407 Å^3
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 02100135

Cyclohexylammonium Salt