2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride

• ChemBase编号: 103271
• 分子式: C24H26ClNO4
• 平均质量: 427.92054
• 单一同位素质量: 427.155036
• SMILES: Cl.Cc1c(oc2c(cccc2C(=O)OCCN2CCCCC2)c1=O)c1ccccc1
• Canonical SMILES: O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1.Cl
• InChI: InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H
• InChIKey: XOEVKNFZUQEERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate hydrochloride
• IUPAC传统名: flavoxate hydrochloride
• 别名: 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid 2-(1-piperidinyl)ethyl ester hydrochloride; Flavoxate hydrochloride; Flavoxate HCl; Piperidinoethyl-3-methylflavone-8-carboxylate Hydrochloride; Bladderon; DW 61; Rec 7/0040; Flavoxate Hydrochloride; 3-Methyl-4-oxo-2-phenyl-4H-benzopyran-8-carboxylic acid 2-piperidinyl ethyl ester; DW-61; Rec-7-0040; FLAVOXATE

登记号

• CAS号: 3717-88-2
• EC号: 223-066-4
• MDL号: MFCD00072099
• PubChem SID: 24724484; 162090696
• PubChem CID: 441345

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4440763
• LogD (pH = 7.4): 3.9847927
• Log P: 4.235423
• 摩尔折射率: 113.5147 cm^3
• 极化性: 43.37562 Å^3
• 极化表面积: 55.84 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: Chlorform; H2O: ~6.6 mg/mL; Methanol
• 外观: white solid; White to Off-White Solid
• 熔点: 230-233°C (dec.)

安全信息

• 保存条件: Refrigerator; Room Temperature (15-30°C)
• RTECS编号: DJ2450000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; R:22
• 安全公开号: 26; S:36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

药理学性质

• 作用靶点: AChR

产品相关信息

• 纯度: ≥98% (HPLC); 99%
• 成盐信息: N/A
• Empirical Formula (Hill Notation): C24H25NO4 · HCl

详细说明

MP Biomedicals - 02151154

Hydrochloride
White crystalline powder
Purity: 99%

Sigma Aldrich - F8304

Biochem/physiol Actions
L-type Ca2+ (Cav1.2) channel inhibitor

Toronto Research Chemicals - F373500

Smooth muscle relaxant. Used as antispasmodic; in treatment of urinary incontinence.

参考文献

• Setnikar, I., et al.: J. Pharmacol. Exp. Ther., 130, 356 (1960)
• Bradley, D.V., et al.: J. Clin. Pharmacol., 10, 65 (1960)
• Cova, A., et al.: Arzneim.-Forsch., 25, 1707 (1960)
• Gould, S., et al.: Urology, 5, 612 (1960)
• Ruffmann, R., et al.: Drugs Exp. Ci