(2S,3S,4S,5R,6S)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid hydrochloride

• ChemBase编号: 81346
• 分子式: C12H16ClNO7
• 平均质量: 321.71094
• 单一同位素质量: 321.06152954
• SMILES: Cl.Nc1ccccc1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1O[C@@H](Oc2ccccc2N)[C@@H]([C@H]([C@@H]1O)O)O.Cl
• InChI: InChI=1S/C12H15NO7.ClH/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18;/h1-4,7-10,12,14-16H,13H2,(H,17,18);1H/t7-,8-,9+,10-,12+;/m0./s1
• InChIKey: URGDEQRHHDUHCP-BLKPXHQLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5R,6S)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid hydrochloride
• IUPAC传统名: (2S,3S,4S,5R,6S)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid hydrochloride
• 别名: 2-Aminophenyl β-D-Glucopyranosiduronic Acid Hydrochloride; 2-Aminophenyl β-D-Glucuronide HydrochlorideDISCONTINUED. See A623995; 2-Aminophenyl b-D-glucuronide, hydrochloride; 2-Aminophenyl-beta-D-glucoronide hydrochloride

登记号

• CAS号: 210049-17-5
• MDL号: MFCD00269899; MFCD06796349
• PubChem SID: 162068465
• PubChem CID: 71299447

理论计算性质

• Acid pKa: 2.8496459
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -3.0407424
• LogD (pH = 7.4): -4.4481525
• Log P: -2.2139235
• 摩尔折射率: 64.7511 cm^3
• 极化性: 25.766926 Å^3
• 极化表面积: 142.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Water
• 外观: Off-White to Tan Crystalline Solid
• 熔点: 230-235°C