4-(1-hydroxy-2-{[2-(2H3)methyl(2H6)propan-2-yl]amino}ethyl)-2-(hydroxymethyl)phenol

• ChemBase编号: 156450
• 分子式: C13H21NO3
• 平均质量: 239.31074
• 单一同位素质量: 239.15214354
• SMILES: CC(C)(C)NCC(c1ccc(c(c1)CO)O)O
• Canonical SMILES: OCc1cc(ccc1O)C(CNC(C)(C)C)O
• InChI: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
• InChIKey: NDAUXUAQIAJITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)-2-(hydroxymethyl)phenol
• IUPAC传统名: 4-(1-hydroxy-2-{[2-(^2H₃)methyl(^2H₆)propan-2-yl]amino}ethyl)-2-(hydroxymethyl)phenol
• 别名: 4-羟基-3-羟甲基-a[(叔丁基-d9-氨基)甲基]苄醇; 沙丁胺醇-d9; 沙丁胺醇-叔丁基-d9; 4-Hydroxy-3-hydroxymethyl-α[(t-butyl-d9-amino)methyl]benzyl alcohol; Albuterol-d9; Salbutamol-tert-butyl-d9; α1-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol-d9; Salbutamol-d9; rac Albuterol-d9

登记号

• CAS号: 1173021-73-2
• MDL号: MFCD08702933
• PubChem SID: 162250588
• PubChem CID: 46780102

理论计算性质

• Acid pKa: 10.121162
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.306487
• LogD (pH = 7.4): -1.3223417
• Log P: 0.34441614
• 摩尔折射率: 67.8709 cm^3
• 极化性: 26.575071 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White to Pale Yellow Solid
• 熔点: 142-146°C
• 质量偏移: M+9

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 248.20 by atom % calculation
• Empirical Formula (Hill Notation): C13D9H12NO3

详细说明

Toronto Research Chemicals - A514502

A labelled β2-adrenoceptor agonist. Bronchodilator; tocolytic.

参考文献

• Miyagawa, N., et al.: Biol. Pharm. Bull., 31, 2260 (2008)
• Gonzalez-Munoz, C., et al.: Eur. J. Pharmacol., 607, 151 (2008)
• Kern, C., et al.: J. Med. Chem., 52, 1773 (2008)