1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline hydrochloride

• ChemBase编号: 51097
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: c12c(nccc2cc(c(c1)OC)OC)Cc1cc(c(cc1)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H
• InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline hydrochloride
• IUPAC传统名: papaverine hydrochloride
• 别名: 1-(3,4-二甲氧基苄基)-6,7-二甲氧基异喹啉盐酸盐; 6,7-Dimethoxy-1-veratrylisoquinoline hydrochloride; Papaverine hydrochloride; 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline hydrochloride; 1-[(3,4-Dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline Hydrochloride; Artegodan; Cepaverin; Cerebid; Cerespan; Dynovas; Optenyl; Vasal; Vasospan; 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxyisoquinoline hydrochloride; 6,7-Dimethoxy-1-veratrylisoquinoline; PAPAVERINE HYDROCHLORIDE

登记号

• CAS号: 61-25-6; 58-74-2
• EC号: 200-502-1
• MDL号: MFCD00012745
• Beilstein号: 3921435
• 默克索引号: 147019
• PubChem SID: 162055860; 24278152
• PubChem CID: 6084

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4896507
• LogD (pH = 7.4): 3.062748
• Log P: 3.080075
• 摩尔折射率: 95.5175 cm^3
• 极化性: 38.36705 Å^3
• 极化表面积: 49.81 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: DMSO; H2O: soluble25 mg/mL; H2O: soluble50 mg/mL, clear, faintly yellow-green; Methanol; Water
• 外观: white powder; White to Off-White Solid
• 熔点: 217-219°C (dec.); 220-225; ca 220°C dec.

安全信息

• 保存条件: Amber Vial, Refrigerator; Room Temperature (15-30°C), Protect from light
• 保存注意事项: IRRITANT; Light Sensitive
• RTECS编号: NW8575000
• 欧盟危险性物质标志: 有毒(Toxic) (T); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1544; 2811
• 德国WGK号: 1
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 澳大利亚Hazchem: 2X
• 危险公开号: 22; R:25
• 安全公开号: 22; 36; S:28-29-36/37/39-45
• 欧盟危险货物分类: T2
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 154
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• GHS警示性声明: P264-P270-P301+P312-P330-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 1544 6.1/PG 3

药理学性质

• 相关基因信息: human ... PDE4B(5142)

产品相关信息

• 纯度: ~99%; ≥98%; ≥98.0% (NT); 99%
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C20H21NO4 · HCl
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02190261

Hydrochloride
Crystalline
Purity: ~99%
Phosphodiesterase inhibitor

Sigma Aldrich - P3510

Biochem/physiol Actions
Smooth muscle relaxant and cerebral vasodilator; phosphodiesterase inhibitor.

Sigma Aldrich - 76223

Biochem/physiol Actions
Smooth muscle relaxant and cerebral vasodilator; phosphodiesterase inhibitor.

Toronto Research Chemicals - P190500

Smooth muscle relaxant found in opium. Vasodilator (cerebral).

参考文献

• Kaplan, D., et al.: Biochem. J., 201, 605 (1982)
• Hifnawy, M.S., et al.: Anal. Profiles Drug Subs., 17, 367 (1988)