pentafluorophenyl 4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-carboxylate

• ChemBase编号: 100262
• 分子式: C15H9F5N2O3
• 平均质量: 360.235576
• 单一同位素质量: 360.05333326
• SMILES: n1cc(cc2c1N(CCO2)C)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1cnc2c(c1)OCCN2C)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H9F5N2O3/c1-22-2-3-24-7-4-6(5-21-14(7)22)15(23)25-13-11(19)9(17)8(16)10(18)12(13)20/h4-5H,2-3H2,1H3
• InChIKey: WEFDLXWSZQWZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-carboxylate
• IUPAC传统名: pentafluorophenyl 4-methyl-2H,3H-pyrido[3,2-b][1,4]oxazine-7-carboxylate
• 别名: pentafluorophenyl 4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylate; Pentafluorophenyl 3,4-dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylate; 3,4-Dihydro-4-methyl-7-[(pentafluorophenoxy)carbonyl]-2H-pyrido[3,2-b][1,4]oxazine; Perfluorophenyl 3,4-dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylate 97%

登记号

• CAS号: 921938-83-2
• MDL号: MFCD09817508
• PubChem SID: 162086453
• PubChem CID: 24229652

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4842875
• LogD (pH = 7.4): 3.5035717
• Log P: 3.5038238
• 摩尔折射率: 76.0223 cm^3
• 极化性: 27.260477 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 129.5-132°C

安全信息

• 保存注意事项: Toxic/Harmful/Irritant

产品相关信息

• 纯度: 97%