4-[(S)-hydroxy(2R)-piperidin-2-ylmethyl]benzene-1,2-diol hydrobromide

• ChemBase编号: 177552
• 分子式: C12H18BrNO3
• 平均质量: 304.18022
• 单一同位素质量: 303.04700544
• SMILES: c1c(c(cc(c1)[C@@H]([C@H]1CCCCN1)O)O)O.Br
• Canonical SMILES: O[C@@H](c1ccc(c(c1)O)O)[C@H]1CCCCN1.Br
• InChI: InChI=1S/C12H17NO3.BrH/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9;/h4-5,7,9,12-16H,1-3,6H2;1H/t9-,12+;/m1./s1
• InChIKey: QPYZEEKXUYXZBK-KATIXKQHSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(S)-hydroxy(2R)-piperidin-2-ylmethyl]benzene-1,2-diol hydrobromide
• IUPAC传统名: rimiterol hydrobromide
• 别名: rel-4-[(R)-Hydroxy-(2S)-2-piperidinylmethyl]-1,2-benzenediol Hydrobromide (R*,S*)-4-(Hydroxy-2-piperidinylmethyl)-1,2-benzenediol Hydrobromide; erythro-α-(3,4-Dihydroxyphenyl)-2-piperidinemethanol Hydrobromide; Asmaten; NSC 289336; Pulmadil; R 798; WG 253; Rimiterol Hydrobromide

登记号

• CAS号: 31842-61-2
• PubChem SID: 164233462
• PubChem CID: 71409

理论计算性质

• Acid pKa: 9.739073
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.950089
• LogD (pH = 7.4): -0.776031
• Log P: 0.439356
• 摩尔折射率: 61.0425 cm^3
• 极化性: 24.002546 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R517500

Rimiterol is a sympathomimetic amine used as a bronchodilator in the treatment of asthma. Rimiterol is a highly specific β2-adrenoceptor agonist.

参考文献

• Griffin, J.P. et al.: J. Clin. Pharmacol. New Drugs, 11, 280 (1971)
• Marlin, G.E. et al.: Br. J. Clin. Pharmacol., 2, 41 (1971)
• Bowman, W.C. et al.: Br. J. Pharmacol., 45, 574 (1971)