(9R)-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4-diol hydrochloride

• ChemBase编号: 119204
• 分子式: C17H18ClNO2
• 平均质量: 303.78332
• 单一同位素质量: 303.1026065
• SMILES: [C@H]12c3c(c4c(C1)ccc(c4O)O)cccc3CCN2C.Cl
• Canonical SMILES: CN1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)O.Cl
• InChI: InChI=1S/C17H17NO2.ClH/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;/h2-6,13,19-20H,7-9H2,1H3;1H/t13-;/m1./s1
• InChIKey: SKYZYDSNJIOXRL-BTQNPOSSSA-N

名称和登记号

名称

• IUPAC标准名: (9R)-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4-diol hydrochloride; (9R)-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,13,15-hexaene-3,4-diol hydrochloride
• IUPAC传统名: apomorphine hydrochloride
• 别名: R(–)-10,11-二羟基阿朴啡; R(-)-阿扑吗啡 盐酸盐; (R)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol hydrochloride; R(–)-APO; R(-)-Apomorphine hydrochloride; apomorphine hydrochloride; (6aR)-5,6,6a,7-Tetrahydro-6-methyl-4H-dibenzo[de,g]quinoline-10,11-diol Hydrochloride Hemihydrate; 6aβ-Aporphine-10,11-diol Hydrochloride Hemihydrate; (-)-10,11-Dihydroxy-aporphine Hydrochloride Hemihydrate; Apokyn Hemihydrate; Apomorphin Hemihydrate; Apomorphine Hemihydrate; Ixense Hemihydrate; l-Apomorphine Hemihydrate; (R)-Apomorphine Hydrochloride Hemihydrate

登记号

• CAS号: 314-19-2; 41372-20-7
• EC号: 206-243-0
• MDL号: MFCD00069236
• PubChem SID: 162102812
• PubChem CID: 9410

理论计算性质

• Acid pKa: 9.259065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.79732925
• LogD (pH = 7.4): 2.5251532
• Log P: 2.8666353
• 摩尔折射率: 79.9881 cm^3
• 极化性: 31.638338 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.15 M NaCl: insoluble; alcohol: soluble20 mg/mL; DMSO; H2O: soluble (Dissolve in oxygen-free boiled water containing 0.1% sodium metabisulfite or other antioxidant.); Methanol; Water
• 外观: Off-White Solid
• 熔点: >230°C (dec.)
• 比旋光度: [α]22/D -75.75°, c = 0.37 in methanol(lit.)

安全信息

• 保存条件: Refrigerator
• RTECS编号: HQ1750000
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

药理学性质

• 作用靶点: Others

产品相关信息

• 成盐信息: HCl; hydrochloride
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Sigma Aldrich - D004

Biochem/physiol Actions
多巴胺受体激动剂。
Caution
吸湿性，感光性

Toronto Research Chemicals - A727500

Dopamine (D1 and D2) receptor agonist. Emetic. Antiparkinsonian.

参考文献

• Neumeyer, J.L., et al.: J. Pharm. Sci., 59, 1850 (1970)
• Ginos, J.Z., et al.: J. Med. Chem., 18, 1194 (1970)
• Muhtadi, F.J., et al.: Anal. Profiles Drug Subs., 20, 121 (1970)