5-chloro-1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 88405
• 分子式: C12H14ClN3O
• 平均质量: 251.71206
• 单一同位素质量: 251.08253976
• SMILES: n1(c2c(cc(cc2)Cl)[nH]c1=O)C1CCNCC1
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(=O)n2C1CCNCC1
• InChI: InChI=1S/C12H14ClN3O/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)
• InChIKey: DOAYWDKFDPSTSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-chloro-1-(piperidin-4-yl)-3H-1,3-benzodiazol-2-one
• 别名: 5-氯-1-(4-哌啶子基)-2-苯并咪唑烷酮; 5-氯-1,3-二氢-1-(4-哌啶基)-2H-苯并咪唑-2-酮; 5-Chloro-1-(4-piperidinyl)-2-benzimidazolidinone; 5-Chloro-1-(piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one; Des[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl] Domperidone; 4-(6-Chloro-1,2-dihydro-2-oxobenzo[d]imidazol-3-yl)piperidine; 5-Chloro-1-(4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one; 5-Chloro-1-(piperidin-4-yl)-1H-benzimidazol-2(3H)-one; 5-Chloro-1-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one; R 29676; 5-Chloro-1-(4-piperidinyl)-2-benzimidazolidinone; 5-chloro-1-(4-piperidyl)-2-benzimidazolinone; 4-(5-Chloro-2-oxo-2H-benzimidazol-1-yl)piperidine; 5-Chloro-1,3-dihydro-1-(piperidin-4-yl)-2H-benzimidazol-2-one; 5-Chloro-1-(4-piperidyl)-2-benzimidazolinone

登记号

• CAS号: 53786-28-0
• EC号: 258-771-6
• MDL号: MFCD02684518; MFCD02093793
• PubChem SID: 24879265; 162075363
• PubChem CID: 104607

理论计算性质

• Acid pKa: 12.752016
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.7611225
• LogD (pH = 7.4): -0.84161973
• Log P: 1.4382116
• 摩尔折射率: 68.0719 cm^3
• 极化性: 25.649578 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 227-230°C; 228-231 °C(lit.); 228-231°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C12H14ClN3O

详细说明

Sigma Aldrich - 552372

包装
1, 5 g in glass bottle

Toronto Research Chemicals - C379725

A metabolite of the gastrokinetic and antinauseant drug Domperidone (D531100).

参考文献

• Meuldermans, W. et al.: Eur. J. Drug Metab. Pharmacokin., 6, 49 (1981)
• Simard, C. et al.: Xenobiotica, 34, 1013 (1981)