(2R,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol hydrochloride

• ChemBase编号: 153391
• 分子式: C6H14ClNO4
• 平均质量: 199.63266
• 单一同位素质量: 199.06113561
• SMILES: C1[C@H]([C@H]([C@H](N1)[C@@H](CO)O)O)O.Cl
• Canonical SMILES: OC[C@H]([C@H]1NC[C@H]([C@H]1O)O)O.Cl
• InChI: InChI=1S/C6H13NO4.ClH/c8-2-4(10)5-6(11)3(9)1-7-5;/h3-11H,1-2H2;1H/t3-,4-,5-,6-;/m1./s1
• InChIKey: IFRNNJQXHHLGKS-MVNLRXSJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol hydrochloride
• IUPAC传统名: (2R,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol hydrochloride
• 别名: (2R,3S,4R)-2-[(1S)-1,2-Dihydroxyethyl]-3,4-pyrrolidinediol Hydrochloride; 1,4-Dideoxy-1,4-imino-D-mannitol, Hydrochloride; 1,4-Dideoxy-1,4-imino-D-mannitol hydrochloride

登记号

• CAS号: 114976-76-0
• MDL号: MFCD01310868
• PubChem SID: 162247530
• PubChem CID: 11194983

理论计算性质

• Acid pKa: 13.163428
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): -5.9524345
• LogD (pH = 7.4): -4.529607
• Log P: -2.8857431
• 摩尔折射率: 36.5744 cm^3
• 极化性: 15.1906805 Å^3
• 极化表面积: 92.95 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: Water
• 外观: White Needles
• 熔点: 147-148°C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90% (HPLC)
• Empirical Formula (Hill Notation): C6H13NO4 · HCl

详细说明

Toronto Research Chemicals - D439980

A competitive glycosidase inhibitor. It is also a glycoprotein mannosidase inhibitor - inhibiting jack bean, and to a lesser extent lysosomal alpha-mannosidase. It is an azofuranose analog of mannose, and is structurally related to swainsonine.

参考文献

• Bashyal, B.P., et al.: Tetrahedron, 43, 3083-3093 (1987)