N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide hydrochloride

• ChemBase编号: 105536
• 分子式: C18H29ClN2O4
• 平均质量: 372.88686
• 单一同位素质量: 372.1815851
• SMILES: Cl.CCCC(=O)Nc1cc(C(=O)C)c(OCC(O)CNC(C)C)cc1
• Canonical SMILES: CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)C)O.Cl
• InChI: InChI=1S/C18H28N2O4.ClH/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3;/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23);1H
• InChIKey: KTUFKADDDORSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetyl-4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)butanamide hydrochloride
• IUPAC传统名: acebutolol hydrochloride
• 别名: N-(3-乙酰基-4-[2-羟基-3-(异丙胺基)丙氧基]苯基)丁酰胺; 醋丁洛尔 盐酸盐; Acebutolol HCl; N-(3-Acetyl-4-(2-hydroxy-3-(isopropylamino)propoxy)phenyl)butyramide hydrochloride; N-[3-Acetyl-4-(2 hydroxy-3-[isopropylamino]propoxy)phenyl]-butanamide; ACEBUTOLOL HYDROCHLORIDE; Acebutolol hydrochloride; 7-(β-D-Galactopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one; Acacetin 7-O-β-D-Galactopyranoside

登记号

• CAS号: 80443-15-8; 34381-68-5
• EC号: 251-980-3
• MDL号: MFCD00078860; MFCD00599435
• PubChem SID: 162092528; 24890799
• PubChem CID: 441307

理论计算性质

• Acid pKa: 13.912071
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6467636
• LogD (pH = 7.4): -0.5997952
• Log P: 1.5346816
• 摩尔折射率: 94.8692 cm^3
• 极化性: 36.50459 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 141°C

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: ES5235000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Adrenergic Receptor

产品相关信息

• 纯度: 95+%
• 级别: analytical standard, for drug analysis
• 成盐信息: HCl

详细说明

MP Biomedicals - 02191152

Hydrochloride

Toronto Research Chemicals - A123590

Acacetin-7-O-β-D-galactopyranoside, a natural flavonoid isolated from flower heads of Chrysanthemum morifolium, has been reported to inhibit the replication of HIV in H9 cells.

参考文献

• Hu, C., et al.: J. Nat. Prod., 57, 42 (1994)
• van Well, R., et al.: J. Carbohydr. Chem., 24, 463 (1994)
• Chee, C., et al.: Tetrahedr. Lett., 52, 3120 (1994)