3-amino-6-(hydroxymethyl)oxane-2,4,5-triol hydrochloride

• ChemBase编号: 169552
• 分子式: C6H14ClNO5
• 平均质量: 215.63206
• 单一同位素质量: 215.05605023
• SMILES: C1(C(C(C(OC1CO)O)N)O)O.Cl
• Canonical SMILES: OCC1OC(O)C(C(C1O)O)N.Cl
• InChI: InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H
• InChIKey: QKPLRMLTKYXDST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-6-(hydroxymethyl)oxane-2,4,5-triol hydrochloride
• IUPAC传统名: glucosamine hydrochloride
• 别名: 2-Amino-2-deoxy-D-galactose Hydrochloride; Chondrosamine Hydrochloride; D-Galactosamine, Hydrochloride

登记号

• CAS号: 1772-03-8
• PubChem SID: 162263684
• PubChem CID: 2830832

理论计算性质

• Acid pKa: 11.726975
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -5.5965767
• LogD (pH = 7.4): -3.9292529
• 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: Methanol; Water
• 外观: White Solid
• 熔点: >185°C dec.

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - G155000

Specifically inhibits COX-2 by preventing COX-2 N-glycosylation and by increasing COX-2 protein turnover in a proteasome-dependent manner.

参考文献

• Inoue, H., et al.: J. Biol. Chem., 270, 24965 (1995)
• Smith, W., et al.: Adv. Immunol., 62, 167 (1995)
• Nemeth, J., et al.: Biochemistry, 40, 3109 (1995)
• Tamura, M., et al.: J. Clin. Endocrinol. Metab., 87, 3263 (1995)