2-hydroxypropane-1,2,3-tricarboxylic acid 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide dihydrate

• ChemBase编号: 154080
• 分子式: C27H37ClFN3O12
• 平均质量: 650.0469832
• 单一同位素质量: 649.20497954
• SMILES: CCOc1cc(c(cc1C(=O)NCC1CN(CCO1)Cc1ccc(cc1)F)Cl)N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O.O.O
• Canonical SMILES: OC(=O)CC(C(=O)O)(CC(=O)O)O.CCOc1cc(N)c(cc1C(=O)NCC1OCCN(C1)Cc1ccc(cc1)F)Cl.O.O
• InChI: InChI=1S/C21H25ClFN3O3.C6H8O7.2H2O/c1-2-28-20-10-19(24)18(22)9-17(20)21(27)25-11-16-13-26(7-8-29-16)12-14-3-5-15(23)6-4-14;7-3(8)1-6(13,5(11)12)2-4(9)10;;/h3-6,9-10,16H,2,7-8,11-13,24H2,1H3,(H,25,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H2
• InChIKey: KVKIQHMTGSGTFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxypropane-1,2,3-tricarboxylic acid 4-amino-5-chloro-2-ethoxy-N-({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)benzamide dihydrate
• IUPAC传统名: citro mosapride dihydrate
• 别名: Mosapride 柠檬酸盐; 4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl ]-2-morpholinyl]methyl]benzamide citrate; 4-Amino-5-chloro-2-ethoxy-N-[[4-[(4-fluorophenyl)methyl ]-2-morpholinyl]methyl]benzamide citrate dihydrate; Mosapride citrate salt dihydrate

登记号

• CAS号: 636582-62-2
• MDL号: MFCD00874415
• PubChem SID: 162248219
• PubChem CID: 6918047

理论计算性质

• Acid pKa: 14.464057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0809617
• LogD (pH = 7.4): 2.7293458
• Log P: 2.7489038
• 摩尔折射率: 112.3429 cm^3
• 极化性: 42.373 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: ≥5 mg/mL
• 外观: solid

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 41
• 安全公开号: 26
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H318
• GHS警示性声明: P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H25ClFN3O3 · C6H8O7 · 2H2O

详细说明

Sigma Aldrich - M2946

Biochem/physiol Actions
5-HT4 receptor agonist and 5-HT3 receptor antagonist