dihydrate {[2-(3-phenoxyphenyl)propanoyl]oxy}calcio 2-(3-phenoxyphenyl)propanoate

• ChemBase编号: 89366
• 分子式: C30H30CaO8
• 平均质量: 558.6324
• 单一同位素质量: 558.1566589
• SMILES: O(c1cc(ccc1)C(C(=O)O[Ca]OC(=O)C(c1cccc(c1)Oc1ccccc1)C)C)c1ccccc1.O.O
• Canonical SMILES: O=C(C(c1cccc(c1)Oc1ccccc1)C)O[Ca]OC(=O)C(c1cccc(c1)Oc1ccccc1)C.O.O
• InChI: InChI=1S/2C15H14O3.Ca.2H2O/c2*1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;;;/h2*2-11H,1H3,(H,16,17);;2*1H2/q;;+2;;/p-2
• InChIKey: LZPBLUATTGKZBH-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: dihydrate {[2-(3-phenoxyphenyl)propanoyl]oxy}calcio 2-(3-phenoxyphenyl)propanoate
• IUPAC传统名: dihydrate {[2-(3-phenoxyphenyl)propanoyl]oxy}calcio 2-(3-phenoxyphenyl)propanoate
• 别名: Fenoprofen calcium salt dihydrate; 2-(3-Phenoxyphenyl)propanoic acid calcium salt dihydrate; Calcium-2-(m-Phenoxyphenyl)propionate, Hydrate; Fenopron; Nalfon; Nalgesic; dl-2-(3-Phenoxyphenyl)-Propionic Acid Calcium Salt, Hydrate.; FENOPROFEN CALCIUM SALT HYDRATE

登记号

• CAS号: 53746-45-5
• MDL号: MFCD00242722
• PubChem SID: 162076246
• PubChem CID: 44119558

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 7.0602
• LogD (pH = 7.4): 7.0602
• Log P: 7.0602
• 摩尔折射率: 134.5066 cm^3
• 极化性: 55.7456 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: CY1678900
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 危险公开号: R:22
• 安全公开号: S:36/37/39

详细说明

MP Biomedicals - 02158038

Calcium Salt
Hydrate