sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate

• ChemBase编号: 72809
• 分子式: C19H15NaO4
• 平均质量: 330.30977
• 单一同位素质量: 330.08680324
• SMILES: c1cc(ccc1)C(c1c(c2c(oc1=O)cccc2)[O-])CC(=O)C.[Na+]
• Canonical SMILES: CC(=O)CC(c1c(=O)oc2c(c1[O-])cccc2)c1ccccc1.[Na+]
• InChI: InChI=1S/C19H16O4.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;/h2-10,15,21H,11H2,1H3;/q;+1/p-1
• InChIKey: KYITYFHKDODNCQ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate
• IUPAC传统名: sodium warfarin(1-)
• 别名: 4-羟基-3-(3-氧代-1-苯基丁基)-2H-1-苯并吡喃-2-酮; 3-(α-丙酮基苄基)-4-羟基香豆素 钠盐; 4-Hydroxy-3-(3-oxo-1-phenylbutyl)coumarin; 3-(α-Acetonylbenzyl)-4-hydroxycoumarin sodium salt; sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate; Warfarin sodium

登记号

• CAS号: 129-06-6
• MDL号: MFCD00083223
• PubChem SID: 162037730; 24890883
• PubChem CID: 16204922

理论计算性质

• Acid pKa: 5.5596166
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4730237
• LogD (pH = 7.4): 0.94049317
• Log P: 2.7447073
• 摩尔折射率: 97.4104 cm^3
• 极化性: 33.063946 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 1544
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 61-28
• 安全公开号: 53-28-36/37-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H300-H360
• GHS警示性声明: P201-P264-P301 + P310-P308 + P313
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1544 6.1/PG 2

产品相关信息

• 纯度: ≥98%; 95%; 98%
• 成盐信息: Na+; Sodium salt
• 杂质: ~8% Isopropanol; water, may contain traces
• 线性分子式: C19H15O4Na
• 分类: Derivatives & analogs of Natural Compounds

详细说明

Selleck Chemicals - S1819

Research Area: Cardiovascular Disease
Biological Activity:
Warfarin sodium,an anticoagulant that acts by inhibiting the synthesis of vitamin K-dependent coagulation factors. Warfarin sodium is indicated for the prophylaxis and/or treatment of venous thrombosis and its extension,pulmonary embolism, and atrial fibrillation with embolization. It is also used as an adjunct in the prophylaxis of systemic embolism after myocardial infarction. Warfarin is also used as a rodenticide. [1]

Sigma Aldrich - A4571

包装
10 g in glass bottle

参考文献

• http://www.drugbank.ca/drugs/DB00682