2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one dihydrochloride

• ChemBase编号: 103989
• 分子式: C19H23Cl2N5O2
• 平均质量: 424.32422
• 单一同位素质量: 423.12288036
• SMILES: Cl.Cl.CN1CCN(CC1)CC(=O)n1c2c(cccc2)c(=O)[nH]c2cccnc12
• Canonical SMILES: CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2.Cl.Cl
• InChI: InChI=1S/C19H21N5O2.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;;/h2-8H,9-13H2,1H3,(H,21,26);2*1H
• InChIKey: FFNMBRCFFADNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one dihydrochloride; 2-[2-(4-methylpiperazin-1-yl)acetyl]-2,4,9-triazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one dihydrochloride
• IUPAC传统名: pirenzepine dihydrochloride
• 别名: 5,11-Dihydro-11-[(4-methyl-1-piperazinyl)acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride; Pirenzepine dihydrochloride; 5,11-Dihydro-11-[(4-methyl-1-piperazinyl)-acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one; PIRENZEPINE

登记号

• CAS号: 29868-97-1; 28797-61-7
• EC号: 249-907-5; 249-228-4
• MDL号: MFCD00055214
• PubChem SID: 24277863; 162090899
• PubChem CID: 71405

理论计算性质

• Acid pKa: 9.574185
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1168518
• LogD (pH = 7.4): 0.55378336
• Log P: 0.85245126
• 摩尔折射率: 100.9257 cm^3
• 极化性: 37.71037 Å^3
• 极化表面积: 68.78 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: H2O: soluble50 mg/mL
• 外观: white powder

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• RTECS编号: UU7883000
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 相关基因信息: human ... CHRM1(1128)

产品相关信息

• 纯度: ≥98% (TLC)

详细说明

MP Biomedicals - 02153789

Dihydrochloride
M1 muscarinic antagonist and anticholinergic

Sigma Aldrich - P7412

Biochem/physiol Actions
Selective M1 muscarinic acetylcholine receptor antagonist.
Caution
Hygroscopic; store desiccated at room temperature.