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

• ChemBase编号: 130897
• 分子式: C19H20BrNO2
• 平均质量: 374.2716
• 单一同位素质量: 373.06774089
• SMILES: C=CCN1CCc2cccc3c2[C@H]1Cc1c3c(c(cc1)O)O.Br
• Canonical SMILES: C=CCN1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)O.Br
• InChI: InChI=1S/C19H19NO2.BrH/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14;/h2-7,15,21-22H,1,8-11H2;1H/t15-;/m1./s1
• InChIKey: LRQIVCBYMGMPLT-XFULWGLBSA-N

名称和登记号

名称

• IUPAC标准名: (9R)-10-(prop-2-en-1-yl)-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 hydrobromide
• IUPAC传统名: (9R)-10-(prop-2-en-1-yl)-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 hydrobromide
• 别名: R(-)-N-Allylnorapomorphine hydrobromide

登记号

• CAS号: 18426-17-0
• MDL号: MFCD00069247
• PubChem SID: 162225175; 24277905
• PubChem CID: 11957524

理论计算性质

• Acid pKa: 9.24679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8602185
• LogD (pH = 7.4): 3.4791894
• Log P: 3.6865282
• 摩尔折射率: 89.1508 cm^3
• 极化性: 35.097996 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.1 M HCl: soluble (Solutions should be freshly prepared.); 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: soluble1.6 mg/mL (Solutions should be freshly prepared.); ethanol: slightly soluble (Solutions should be freshly prepared.); H2O: soluble0.29 mg/mL
• 外观: tan
• 比旋光度: [α]25/D -46.8°, c = 0.5 in H2O(lit.)

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... DRD1(1812), DRD2(1813), DRD3(1814), DRD4(1815), DRD5(1816)

详细说明

Sigma Aldrich - D042

Caution
Photosensitive. Reseal vial under argon or nitrogen to maximize stability.
Biochem/physiol Actions
Dopamine receptor agonist; intermediate for the preparation of tritium or deuterium labeled R(-)-N-propylnorapomorphine.