(2R,3S,4S)-5-{[4,5-dimethyl-2-(2-phenyldiazen-1-yl)phenyl]amino}pentane-1,2,3,4-tetrol

• ChemBase编号: 179608
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(cc(c(c1)NC[C@H](O)[C@H](O)[C@H](O)CO)/N=N/c1ccccc1)C)C
• Canonical SMILES: OC[C@H]([C@H]([C@H](CNc1cc(C)c(cc1/N=N/c1ccccc1)C)O)O)O
• InChI: InChI=1S/C19H25N3O4/c1-12-8-15(20-10-17(24)19(26)18(25)11-23)16(9-13(12)2)22-21-14-6-4-3-5-7-14/h3-9,17-20,23-26H,10-11H2,1-2H3/t17-,18+,19-/m0/s1
• InChIKey: NARUXRZZSJCXFJ-OTWHNJEPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4S)-5-{[4,5-dimethyl-2-(2-phenyldiazen-1-yl)phenyl]amino}pentane-1,2,3,4-tetrol
• IUPAC传统名: (2R,3S,4S)-5-{[4,5-dimethyl-2-(2-phenyldiazen-1-yl)phenyl]amino}pentane-1,2,3,4-tetrol
• 别名: 1-Deoxy-1-[4,5-dimethyl-2-(phenylazo)phenylamino]-D-ribitol; 1-Deoxy-1-[[4,5-dimethyl-2-(2-phenyldiazenyl)phenyl]amino]-D-ribitol; 3,4-Xylyl-6-phenylazo-D-ribitylamine

登记号

• CAS号: 21037-26-3
• PubChem SID: 164235518
• PubChem CID: 88758

理论计算性质

• Acid pKa: 12.856763
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 2.2976024
• LogD (pH = 7.4): 2.2976513
• Log P: 2.2976537
• 摩尔折射率: 104.833 cm^3
• 极化性: 37.935757 Å^3
• 极化表面积: 117.67 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: Ethyl Acetate; Methanol
• 外观: Red Solid

详细说明

Toronto Research Chemicals - X750500

Riboflavin intermediate.