(1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate hydrochloride

• ChemBase编号: 155778
• 分子式: C19H28Cl2N2O4
• 平均质量: 419.34262
• 单一同位素质量: 418.14261275
• SMILES: CCCCN1CCC(CC1)COC(=O)c1cc(c(c2c1OCCO2)N)Cl.Cl
• Canonical SMILES: CCCCN1CCC(CC1)COC(=O)c1cc(Cl)c(c2c1OCCO2)N.Cl
• InChI: InChI=1S/C19H27ClN2O4.ClH/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18;/h11,13H,2-10,12,21H2,1H3;1H
• InChIKey: YEQGKAOSYSXEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate hydrochloride
• IUPAC传统名: (1-butylpiperidin-4-yl)methyl 8-amino-7-chloro-2,3-dihydro-1,4-benzodioxine-5-carboxylate hydrochloride
• 别名: (1-Butyl-4-piperidinyl)methyl-8-amino-7-chloro-1,4-benzodioxane-5-carboxylate hydrochloride; SB-204070 hydrochloride

登记号

• CAS号: 148702-58-3
• MDL号: MFCD03453014
• PubChem SID: 24278704; 162249916
• PubChem CID: 121880

理论计算性质

• Acid pKa: 16.279446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38055974
• LogD (pH = 7.4): 0.5556127
• Log P: 3.0762799
• 摩尔折射率: 102.6886 cm^3
• 极化性: 39.48128 Å^3
• 极化表面积: 74.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble20 mg/mL (with heating)
• 外观: solid
• 熔点: 243-245 °C(lit.)

安全信息

• 德国WGK号: 3
• 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 ... HTR4(3360)

产品相关信息

• 纯度: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C19H27ClN2O4 · HCl

详细说明

Sigma Aldrich - S3313

Biochem/physiol Actions
Selective 5-HT4 serotonin receptor antagonist.
Legal Information
Manufactured and sold under exclusive license from GlaxoSmithKline Pharmaceuticals