(4S,5S)-6-(aminomethyl)oxane-2,3,4,5-tetrol hydrochloride

• ChemBase编号: 159985
• 分子式: C6H14ClNO5
• 平均质量: 215.63206
• 单一同位素质量: 215.05605023
• SMILES: [C@@H]1([C@@H](C(C(OC1CN)O)O)O)O.Cl
• Canonical SMILES: NCC1OC(O)C([C@H]([C@@H]1O)O)O.Cl
• InChI: InChI=1S/C6H13NO5.ClH/c7-1-2-3(8)4(9)5(10)6(11)12-2;/h2-6,8-11H,1,7H2;1H/t2?,3-,4+,5?,6?;/m1./s1
• InChIKey: GHQIWWAEPCTDEU-BEPMAALASA-N

名称和登记号

名称

• IUPAC标准名: (4S,5S)-6-(aminomethyl)oxane-2,3,4,5-tetrol hydrochloride
• IUPAC传统名: (4S,5S)-6-(aminomethyl)oxane-2,3,4,5-tetrol hydrochloride
• 别名: 6-Amino-6-deoxy-D-glucose Hydrochloride

登记号

• CAS号: 55324-97-5
• PubChem SID: 162254120
• PubChem CID: 71313194

理论计算性质

• Acid pKa: 11.300555
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -5.7531576
• LogD (pH = 7.4): -4.164267
• Log P: -3.039421
• 摩尔折射率: 37.5809 cm^3
• 极化性: 15.959335 Å^3
• 极化表面积: 116.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: White to Off-White Solid
• 熔点: >150°C (dec.)

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - A603950

An amino sugar used for the synthesis of alkylating nitrogen mustards. These compounds have been studied for potential anti-tumour activity and irreversible enzyme inhibition.

参考文献

• Content, S., et al.: Bioorg. Med. Chem. Lett., 13, 321 (2003)