3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one hydrochloride

• ChemBase编号: 154262
• 分子式: C16H25ClN2O2
• 平均质量: 312.8349
• 单一同位素质量: 312.16045573
• SMILES: CCc1c([nH]c2c1C(=O)C(CC2)CN1CCOCC1)C.Cl
• Canonical SMILES: CCc1c(C)[nH]c2c1C(=O)C(CC2)CN1CCOCC1.Cl
• InChI: InChI=1S/C16H24N2O2.ClH/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18;/h12,17H,3-10H2,1-2H3;1H
• InChIKey: GQWNECFJGBQMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one hydrochloride
• IUPAC传统名: molindone hydrochloride
• 别名: 3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-4-one hydrochloride; 3-Ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-4H-indol-4-one hydrochloride; Molindone hydrochloride; 3-Ethyl-1,5,6,7-tetrahydro-2-methyl-5-(4-morpholinylmethyl)-4H-indol-4-oneHydrochloride; EN 1733A; Lindone; Moban; Molindone Hydrochloride

登记号

• CAS号: 15622-65-8
• MDL号: MFCD01718304
• PubChem SID: 162248401; 24277995
• PubChem CID: 9883259

理论计算性质

• Acid pKa: 15.337675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8571428
• LogD (pH = 7.4): 1.9640257
• Log P: 2.035115
• 摩尔折射率: 81.0594 cm^3
• 极化性: 30.793152 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; H2O: soluble19 mg/mL; Methanol (Sparingly)
• 外观: Light Tan Solid; off-white solid
• 熔点: 195-197°C (dec.)
• 疏水性(logP): 2.572

安全信息

• 保存条件: Refrigerator, under inert atmosphere
• RTECS编号: NM3325000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301
• GHS警示性声明: P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

药理学性质

• 相关基因信息: human ... DRD2(1813), MAOA(4128), MAOB(4129)

产品相关信息

• 纯度: ≥98% (HPLC); 95%
• Empirical Formula (Hill Notation): C16H24N2O2 · HCl

详细说明

Sigma Aldrich - M1818

Biochem/physiol Actions
D2 dopamine receptor antagonist; MAO inhibitor.

Toronto Research Chemicals - M487500

D2 Dopamine receptor antagonist. MAO inhibitor. Antipsychotic.

参考文献

• Sugerman, H., et al.: Clin. Pharmacol. Ther., 8, 261 (1967)
• Claghorn, et al.: Curr. Ther. Res., 11, 524 (1967)
• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1967)