(1r,4r)-4-(6,8-dibromo-1,2,3,4-tetrahydroquinazolin-3-yl)(1,2,2,6,6-2H5)cyclohexan-1-ol

• ChemBase编号: 159772
• 分子式: C14H18Br2N2O
• 平均质量: 390.11352
• 单一同位素质量: 387.97858721
• SMILES: c1c(cc(c2c1CN([C@@H]1CC[C@H](CC1)O)CN2)Br)Br
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)N1CNc2c(C1)cc(cc2Br)Br
• InChI: InChI=1S/C14H18Br2N2O/c15-10-5-9-7-18(8-17-14(9)13(16)6-10)11-1-3-12(19)4-2-11/h5-6,11-12,17,19H,1-4,7-8H2/t11-,12-
• InChIKey: AJOQVCHLLULVGK-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-(6,8-dibromo-1,2,3,4-tetrahydroquinazolin-3-yl)(1,2,2,6,6-^2H₅)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-(6,8-dibromo-2,4-dihydro-1H-quinazolin-3-yl)(1,2,2,6,6-^2H₅)cyclohexan-1-ol
• 别名: trans-4-(6,8-Dibromo-1,4-dihydro-3(2H)-quinazolinyl)cyclohexanol-d5 Dihydrochloride; NA 873-d5 Dihydrochloride; Ambroxol EP Impurity B-d5 Dihydrochloride; Ambroxol Cyclic Impurity-d5 Dihydrochloride

登记号

• PubChem SID: 162253907
• PubChem CID: 71313130

理论计算性质

• Acid pKa: 14.8315325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2601094
• LogD (pH = 7.4): 3.2758496
• Log P: 3.276054
• 摩尔折射率: 85.5643 cm^3
• 极化性: 32.56954 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A575912

Labelled analogue of Ambroxol Cyclic Impurity, a metabolite as well as an impurity of the bronchosecretolytic drug, Ambroxol (A575900).

参考文献

• Hammer, R. et al.: Arzneim.-Forsch., 28, 899 (1978)
• Nieder, M. et al.: HRC & CC, 9, 561 (1978)
• Huq, F. et al.: J. Pharmacol. Toxicol., 3, 147 (1978)