2-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}-2-methylpropan-1-ol

• ChemBase编号: 157242
• 分子式: C12H18Cl2N2O2
• 平均质量: 293.18952
• 单一同位素质量: 292.07453319
• SMILES: CC(C)(CO)NCC(c1cc(c(c(c1)Cl)N)Cl)O
• Canonical SMILES: OCC(NCC(c1cc(Cl)c(c(c1)Cl)N)O)(C)C
• InChI: InChI=1S/C12H18Cl2N2O2/c1-12(2,6-17)16-5-10(18)7-3-8(13)11(15)9(14)4-7/h3-4,10,16-18H,5-6,15H2,1-2H3
• InChIKey: BWURCANZQUYPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}-2-methylpropan-1-ol
• IUPAC传统名: 2-{[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino}-2-methylpropan-1-ol
• 别名: 羟甲基克伦特罗; 2-[2-(4-Amino-3,5-dichlorophenyl)-2-hydroxyethylamino]-2-methyl-1-propanol; Hydroxymethylclenbuterol; 4-Amino-3,5-dichloro-α-[[(2-hydroxy-1,1-dimethylethyl)amino]methyl]benzenemethanol; NA 1141; HMCBT; Hydroxymethyl Clenbuterol

登记号

• CAS号: 38339-18-3
• MDL号: MFCD01657521
• Beilstein号: 2854376
• PubChem SID: 162251379
• PubChem CID: 217252

理论计算性质

• Acid pKa: 13.987854
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.7836424
• LogD (pH = 7.4): -0.36911243
• Log P: 1.2874727
• 摩尔折射率: 74.9278 cm^3
• 极化性: 29.074846 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: DA4726800
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12H18Cl2N2O2

详细说明

Sigma Aldrich - 32826

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - H948060

A β-agonist which can be used as a growth promoter in farm animals. Other β2-Agonists with effects on animal growth are: Mabuterol (M104000), Mapenterol (M187000), Clenproperol (C573000), Terbutaline (T109750), Clenbuterol (C569998), Salbutamol (A514500),

参考文献

• Horiba, M., et al.: Arzneim.-Forsch., 34, 1668 (1984)
• Martinez-Navarro, J., et al.: Lancet, 336, 1311 (1984)
• Morgan, D., et al.: Clin. Pharmacokinet., 18, 270 (1984)