(9S)-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: 132737
• 分子式: C17H18ClNO2
• 平均质量: 303.78332
• 单一同位素质量: 303.1026065
• SMILES: CN1CCc2cccc3c2[C@@H]1Cc1c3c(c(cc1)O)O.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-;/m0./s1
• InChIKey: SKYZYDSNJIOXRL-ZOWNYOTGSA-N

名称和登记号

名称

• IUPAC标准名: (9S)-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
• IUPAC传统名: (9S)-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
• 别名: S(+)-APO hydrochloride; S(+)-10,11-Dihydroxyaporphine hydrochloride; (S)-(+)-Apomorphine hydrochloride hydrate

登记号

• CAS号: 41035-30-7(anhydrous)
• MDL号: MFCD00055049
• PubChem SID: 162227014
• PubChem CID: 6852389

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: ethanol: soluble20 mg/mL; H2O: ≥10 mg/mL
• 外观: white to light gray solid
• 比旋光度: [α]23/D +74.5°, c = 0.15 in methanol(lit.)

安全信息

• 保存条件: desiccated; protect from light; under inert gas
• 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

产品相关信息

• 纯度: ≥98% (HPLC)

详细说明

Sigma Aldrich - D043

Biochem/physiol Actions
Dopamine receptor antagonist; inactive as an agonist.
Caution
Hygroscopic, photosensitive, may decompose and turn green on exposure to light and air.Reseal under argon or nitrogen to maximize stability.