3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one

• ChemBase编号: 149913
• 分子式: C18H16O3
• 平均质量: 280.31784
• 单一同位素质量: 280.10994437
• SMILES: CC(C)Oc1ccc2c(c1)occ(c2=O)c1ccccc1
• Canonical SMILES: CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C
• InChI: InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3
• InChIKey: SFBODOKJTYAUCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one
• IUPAC传统名: osten; 3-phenyl-7-(propan-2-yloxy)-4H-chromen-4-one
• 别名: （依普黄酮）; 7-异丙氧基-3-苯基-4H-1-苯并吡喃-4-酮; Ipriflavone; 7-Isopropoxy-3-phenyl-4H-1-benzopyran-4-one; Ipriflavone; Osten; Yambolap; Ipriflavone

登记号

• CAS号: 35212-22-7
• MDL号: MFCD00221719
• PubChem SID: 24863826; 162244075
• PubChem CID: 3747

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.95328
• LogD (pH = 7.4): 3.95328
• Log P: 3.95328
• 摩尔折射率: 81.3708 cm^3
• 极化性: 31.47157 Å^3
• 极化表面积: 35.53 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: 116-120 °C(lit.)

安全信息

• RTECS编号: DJ3100500
• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

药理学性质

• 作用靶点: Others
• 相关基因信息: rat ... Alpl(25586)
• 生物活性机理: Calcium regulator

产品相关信息

• 纯度: 97%
• 成盐信息: Free Base
• 应用领域: Anabolic; Calcium regulator used in the treatment of osteoporosis; Catabolic agent
• Empirical Formula (Hill Notation): C18H16O3

详细说明

Sigma Aldrich - 381551

包装
5 g in glass bottle

参考文献

• Karmarkar, S.S., J. Sci. Ind. Res., Sect. B, 1961, 20, 334-338; CA, 56, 2408, (synth)
• Mezheritskii, V.V. et al., Zh. Obshch. Khim., 1970, 40, 2459-2461; J. Gen. Chem. USSR (Engl. Transl.), 1970, 40, 2446-2447, (synth)
• Ger. Pat., 1971, 2 125 245; CA, 76, 72407e, (Ipriflavone)
• Feuer, L. et al., Arzneim.-Forsch., 1981, 31, 953-958, (Ipriflavone, pharmacol)
• Jain, A.C. et al., J.C.S. Perkin 1, 1986, 215-220, (synth)
• Yamazaki, I. et al., Life Sci., 1986, 38, 951-958, (Ipriflavone, pharmacol)
• Bcskei, Z. et al., Acta Cryst. C, 1996, 52, 1022-1024, (Ipriflavone, cryst struct)
• Shirwaiker, A. et al., CA, 1996, 125, 270448n, (isol)
• Balasubramanian, S. et al., Synth. Commun., 2000, 30, 469-484, (synth, Me ether, pmr)
• Varga, M. et al., Eur. J. Org. Chem., 2001, 3911-3920, (Ipriflavone, chem)