(2S)-3-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}oxy)phenyl]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexanamine

• ChemBase编号: 132353
• 分子式: C39H46N4O7S2
• 平均质量: 746.93514
• 单一同位素质量: 746.28079183
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)O.C1CCC(CC1)N
• Canonical SMILES: OC(=O)[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1cccc2N(C)C.NC1CCCCC1
• InChI: InChI=1S/C33H33N3O7S2.C6H13N/c1-35(2)29-13-5-11-26-24(29)9-7-15-31(26)44(39,40)34-28(33(37)38)21-22-17-19-23(20-18-22)43-45(41,42)32-16-8-10-25-27(32)12-6-14-30(25)36(3)4;7-6-4-2-1-3-5-6/h5-20,28,34H,21H2,1-4H3,(H,37,38);6H,1-5,7H2/t28-;/m0./s1
• InChIKey: MVXVRKZUVTWXRD-JCOPYZAKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}oxy)phenyl]-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexanamine
• IUPAC传统名: (2S)-3-(4-{[5-(dimethylamino)naphthalen-1-ylsulfonyl]oxy}phenyl)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexylamine
• 别名: N,O-Didansyl-L-tyrosine cyclohexylammonium salt

登记号

• CAS号: 102783-47-1
• MDL号: MFCD00058031
• PubChem SID: 162226630
• PubChem CID: 71308549

理论计算性质

• Acid pKa: 2.8892236
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 3.4286563
• LogD (pH = 7.4): 2.4512432
• Log P: 3.7182055
• 摩尔折射率: 174.9501 cm^3
• 极化性: 70.27425 Å^3
• 极化表面积: 133.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (TLC)