[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]azaniumyl chloride

• ChemBase编号: 109651
• 分子式: C10H14ClNO
• 平均质量: 199.67726
• 单一同位素质量: 199.07639175
• SMILES: [Cl-].CC(C)c1c(O)cc(C)c([NH+])c1
• Canonical SMILES: CC(c1cc([NH+])c(cc1O)C)C.[Cl-]
• InChI: InChI=1S/C10H15NO.ClH/c1-6(2)8-5-9(11)7(3)4-10(8)12;/h4-6,12H,11H2,1-3H3;1H/q+1;/p-1
• InChIKey: GKUXHUMWRVFCPV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]azaniumyl chloride
• IUPAC传统名: (4-hydroxy-5-isopropyl-2-methylphenyl)aminio chloride
• 别名: 6-AMINOTHYMOL HCl

登记号

• CAS号: 6321-11-5
• PubChem SID: 162089232
• PubChem CID: 44135371

理论计算性质

• Acid pKa: 10.062438
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 2.6529882
• LogD (pH = 7.4): 2.6520586
• Log P: 2.653
• 摩尔折射率: 51.9713 cm^3
• 极化性: 19.243265 Å^3
• 极化表面积: 33.82 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05212054

MP Biomedicals Rare Chemical collection