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

• ChemBase编号: 136320
• 分子式: C12H18Cl2N2O
• 平均质量: 277.19012
• 单一同位素质量: 276.07961857
• SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O
• Canonical SMILES: OC(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C
• InChI: InChI=1S/C12H18Cl2N2O/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
• InChIKey: STJMRWALKKWQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethan-1-ol
• IUPAC传统名: 1-(4-amino-3,5-dichlorophenyl)-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethanol
• 别名: 1-(4-氨基-3,5-二氯苯基)-2-(叔丁基-d9-氨基)乙醇; 4-氨基-α-(叔丁基-d9-氨基乙基)-3,5-二氯苯甲醇; 克伦特罗-d9; Clenbuterol-(t-butyl-d9); 1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butyl-d9-amino)ethanol; 4-Amino-α-(tert-butyl-d9-aminomethyl)-3,5-dichlorobenzyl alcohol; Clenbuterol-d9; 4-Amino-3,5-dichloro-α-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol; NAB-365Cl; Spiropent; Ventipulmin; Clenbuterol Hydrochloride

登记号

• CAS号: 21898-19-1; 129138-58-5
• MDL号: MFCD01863370
• PubChem SID: 162230590
• PubChem CID: 12757028

理论计算性质

• Acid pKa: 14.0623045
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.854669
• LogD (pH = 7.4): 0.1435546
• Log P: 2.3343828
• 摩尔折射率: 73.3841 cm^3
• 极化性: 28.41921 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

• 溶解度: DMSO; Ethanol; Methanol; Water,
• 外观: White to Off-White Solid
• 熔点: 172-174°C
• 质量偏移: M+9

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22; 37/38-41
• 安全公开号: 26-36/37
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger; Warning
• GHS危险声明: H302; H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: ≥97.0% (isotopic purity); ≥98.0% (HPLC); 97% (CP)
• 级别: analytical standard
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 286.06 by atom % calculation
• Empirical Formula (Hill Notation): C12D9H9Cl2N2O; C12H9D9Cl2N2O

详细说明

Sigma Aldrich - 696927

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Sigma Aldrich - 06246

General description
Supelco MIP SPE 柱用标准品。欲知更多信息，请索取 Supelco 资料 T407075、T706019、T706030、T706020

Toronto Research Chemicals - C569998

Substituted phenylethanolamine with β2 sympathomimetic activity. Bronchodilator. A β-Agonist which can be used as a growth promoter in farm animals.

参考文献

• Tschan, M., et al.: Eur. J. Clin. Pharmacol., 15, 159 (1979)
• Pasotti, C., et al.: Int. J. Clin. Pharmacol. Biopharm., 17, 176 (1979)