(3aS,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one

• ChemBase编号: 161065
• 分子式: C8H11N3O4
• 平均质量: 213.19064
• 单一同位素质量: 213.07495585
• SMILES: [C@@H]12[C@@H](C(=O)O[C@@H]1CN=[N+]=[N-])OC(O2)(C)C
• Canonical SMILES: O=C1O[C@@H]([C@H]2[C@@H]1OC(O2)(C)C)CN=[N+]=[N-]
• InChI: InChI=1S/C8H11N3O4/c1-8(2)14-5-4(3-10-11-9)13-7(12)6(5)15-8/h4-6H,3H2,1-2H3/t4-,5+,6+/m1/s1
• InChIKey: SNEBIDARLBHUDV-SRQIZXRXSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-one
• IUPAC传统名: (3aS,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
• 别名: 5-Azido-5-deoxy-2,3-O-(1-methylethylidene)-D-lyxonic Acid γ-Lactone; 5-Azido-5-deoxy-2,3-O-isopropylidene-D-lyxono-1,4-lactone

登记号

• CAS号: 122194-04-1
• PubChem SID: 162255200
• PubChem CID: 18638099

理论计算性质

• Acid pKa: 19.289461
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.29378515
• LogD (pH = 7.4): 0.29378515
• Log P: 0.4078308
• 摩尔折射率: 47.3158 cm^3
• 极化性: 18.65376 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Yellow Oil

详细说明

Toronto Research Chemicals - A884575

Intermediate in the production of Deoxyfuconojirimycin