3-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate hydrochloride

• ChemBase编号: 90869
• 分子式: C12H17ClNO6-
• 平均质量: 306.71948
• 单一同位素质量: 306.07443995
• SMILES: c1cc(ccc1N)OC1C(C(C(OC1[O-])CO)O)O.Cl
• Canonical SMILES: OCC1OC([O-])C(C(C1O)O)Oc1ccc(cc1)N.Cl
• InChI: InChI=1S/C12H16NO6.ClH/c13-6-1-3-7(4-2-6)18-11-10(16)9(15)8(5-14)19-12(11)17;/h1-4,8-12,14-16H,5,13H2;1H/q-1
• InChIKey: SJLCIGSVJWPYGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate hydrochloride
• IUPAC传统名: 3-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-olate hydrochloride
• 别名: 4-Aminophenyl-beta-D-mannopyranoside hydrochloride

登记号

• MDL号: MFCD00190750
• PubChem SID: 162077578
• PubChem CID: 71299568

理论计算性质

• Acid pKa: 11.307736
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.5141369
• LogD (pH = 7.4): -1.428577
• Log P: -1.4273136
• 摩尔折射率: 75.434 cm^3
• 极化性: 25.491783 Å^3
• 极化表面积: 128.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true