4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol hydrochloride

• ChemBase编号: 131493
• 分子式: C17H22ClNO3
• 平均质量: 323.81448
• 单一同位素质量: 323.12882125
• SMILES: C[C@@H]([C@@H](c1ccc(cc1)O)O)NCCc1ccc(cc1)O.Cl
• Canonical SMILES: Oc1ccc(cc1)CCN[C@H]([C@@H](c1ccc(cc1)O)O)C.Cl
• InChI: InChI=1S/C17H21NO3.ClH/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13;/h2-9,12,17-21H,10-11H2,1H3;1H/t12-,17-;/m0./s1
• InChIKey: IDLSITKDRVDKRV-XHXSRVRCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol hydrochloride
• IUPAC传统名: 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol hydrochloride
• 别名: N-(p-Hydroxyphenethyl)-4-hydroxynorephedrine hydrochloride; Ritodrine hydrochloride; N-[2-(p-Hydroxyphenyl)ethyl]-N-[2-(p-hydroxyphenyl)-2-hydroxy-1-methylethyl]amine Hydrochloride; N-(p-Hydroxyphenylethyl)-4-hydroxynorephedrine Hydrochloride; Du-21220; Miolene; Prempar; Pre-Par; Ritodrine Hydrochloride

登记号

• CAS号: 23239-51-2
• EC号: 245-514-8
• MDL号: MFCD01657514
• PubChem SID: 24278672; 162225771
• PubChem CID: 31728

理论计算性质

• Acid pKa: 9.154391
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.4678472
• LogD (pH = 7.4): 0.5068871
• Log P: 1.8155849
• 摩尔折射率: 83.0167 cm^3
• 极化性: 32.40149 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethyl Sulfoxide; Methanol
• 外观: White to Off-White Solid
• 熔点: 201-203°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under inert atmosphere
• RTECS编号: DO6524000
• 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
• 安全公开号: 36
• 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

药理学性质

• 相关基因信息: human ... ADRB2(154)

详细说明

Sigma Aldrich - R0758

Biochem/physiol Actions
β2-adrenoceptor agonist; relaxes uterine muscle contraction.

Toronto Research Chemicals - R533700

A β2-Adrenergic agonist.

参考文献

• Coutinho, et al.: Am. J. Obstet. Gynecol., 104, 1053 (1969)
• Wesselius-De Casparis, et al.: Brit. Med. J., 3, 144 (1969)
• Larsen, J.F., et al.: Obstet. Gynecol., 67, 607 (1986)