1-(4-amino-3,5-dibromophenyl)-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethan-1-ol hydrochloride

• ChemBase编号: 157698
• 分子式: C12H19Br2ClN2O
• 平均质量: 402.55306
• 单一同位素质量: 399.95526492
• SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Br)N)Br)O.Cl
• Canonical SMILES: OC(c1cc(Br)c(c(c1)Br)N)CNC(C)(C)C.Cl
• InChI: InChI=1S/C12H18Br2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
• InChIKey: XGPFKIAOVSGRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-3,5-dibromophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethan-1-ol hydrochloride
• IUPAC传统名: 1-(4-amino-3,5-dibromophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethanol hydrochloride
• 别名: 1-(4-Amino-3,5-dibromophenyl)-2-tert-butyl-d9-aminoethanol hydrochloride; Brombuterol-(tert-butyl-d9) hydrochloride; 4-Amino-3,5-dibromo-α-[[(1,1-dimethylethyl-d9)amino]methyl]benzenemethanol; 1-(4-Amino-3,5-dibromophenyl)-2-(tert-butylamino-d9)ethanol; Bromobuterol-d9; Brombuterol-d9 Hydrochloride

登记号

• MDL号: MFCD20264918
• PubChem SID: 162251835
• PubChem CID: 71312592

理论计算性质

• Acid pKa: 14.0987425
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.52890515
• LogD (pH = 7.4): 0.4442667
• Log P: 2.6637986
• 摩尔折射率: 79.0201 cm^3
• 极化性: 30.346546 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+9

安全信息

• 德国WGK号: 3

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12D9H9Br2N2O · HCl

详细说明

Sigma Aldrich - 35396

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - B678537

Labelled Brombuterol (B678535). Brombuterol was detected as a β-agonist residue in foodstuffs sourced from animal meats.

参考文献

• Shelver, W., et al.: J. Immunoassay, 21, 1 (2000)
• Smith, D., et al.: J. Anim. Sci., 80, 1240 (2000)
• Shelver, W., et al.: J. Agric. Food Chem., 51, 3715 (2000)