1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one hydrochloride

• ChemBase编号: 134157
• 分子式: C20H25ClN2OS
• 平均质量: 376.9433
• 单一同位素质量: 376.13761211
• SMILES: CCC(=O)c1ccc2c(c1)N(c1ccccc1S2)CCCN(C)C.Cl
• Canonical SMILES: CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1c(S2)cccc1.Cl
• InChI: InChI=1S/C20H24N2OS.ClH/c1-4-18(23)15-10-11-20-17(14-15)22(13-7-12-21(2)3)16-8-5-6-9-19(16)24-20;/h5-6,8-11,14H,4,7,12-13H2,1-3H3;1H
• InChIKey: ZFWVWZODBGTOIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl}propan-1-one hydrochloride
• IUPAC传统名: propionylpromazine hydrochloride
• 别名: 丙酰丙嗪 盐酸盐; Propiopromazine hydrochloride; Propionylpromazine hydrochloride; 1-[10-[3-(Dimethylamino)propyl]-10H-phenothiazin-2-yl]-1-propanone Hydrochloride; 10-(3-Dimethylaminopropyl)-2-propionylphenothiazine Hydrochloride; 1497CB; Combelen; Combilen; 2-Propionyl-10-(3-dimethylaminopropyl)phenothiazine Hydrochloride; Propionpromazine Hydrochloride; Tranvet; Propionylpromazine Hydrochloride

登记号

• CAS号: 7681-67-6
• MDL号: MFCD01941563
• Beilstein号: 38502
• PubChem SID: 162228434; 24870368; 24278651
• PubChem CID: 24351

理论计算性质

• Acid pKa: 16.643007
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3099991
• LogD (pH = 7.4): 3.0604515
• Log P: 4.189139
• 摩尔折射率: 103.9812 cm^3
• 极化性: 39.702286 Å^3
• 极化表面积: 23.55 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: Chloroform; Methanol
• 外观: Yellow Solid
• 熔点: 90-93°C

安全信息

• 保存条件: Hygroscopic, Store under Inert atmosphere -20°C Freezer
• 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

• 相关基因信息: human ... DRD2(1813)

产品相关信息

• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C20H24N2OS · HCl

详细说明

Sigma Aldrich - P7780

Biochem/physiol Actions
Phenothiazine antipsychotic; D2 dopamine receptor antagonist.

Sigma Aldrich - 46689

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC

Toronto Research Chemicals - P827500

A tranquilizer used in veterinary medicine.

参考文献

• Meis, P., et al.: Obstet. Gynecol., 105, 1128 (2005)
• Iurisci, I., et al.: Cancer Res., 66, 10720 (2005)
• Liu, A., et al.: Nat. Chem. Biol., 3, 630 (2005)