7-bromo-6-chloro-3-{3-[(3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one hydrochloride

• ChemBase编号: 169831
• 分子式: C16H18BrCl2N3O3
• 平均质量: 451.14242
• 单一同位素质量: 448.99085881
• SMILES: Brc1c(cc2c(c1)ncn(c2=O)CC(=O)CC1[C@@H](CCCN1)O)Cl.Cl
• Canonical SMILES: O=C(Cn1cnc2c(c1=O)cc(c(c2)Br)Cl)CC1NCCC[C@H]1O.Cl
• InChI: InChI=1S/C16H17BrClN3O3.ClH/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;/h5-6,8,14-15,19,23H,1-4,7H2;1H/t14?,15-;/m1./s1
• InChIKey: XFFYBQUXAJOKAL-NUNOUFIPSA-N

名称和登记号

名称

• IUPAC标准名: 7-bromo-6-chloro-3-{3-[(3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl}-3,4-dihydroquinazolin-4-one hydrochloride
• IUPAC传统名: halofuginone hydrochloride
• 别名: rel-7-Bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-4(3H)-quinazolinone Hydrochloride; 7-Bromo-6-chlorofebrifugine Hydrochloride; HAL; Halofuginone Hydrochloride

登记号

• CAS号: 1217623-74-9
• PubChem SID: 162263963
• PubChem CID: 71317187

理论计算性质

• Acid pKa: 14.481945
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4232763
• LogD (pH = 7.4): -0.16228056
• Log P: 1.7095169
• 摩尔折射率: 95.8668 cm^3
• 极化性: 36.06648 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Off-White Solid
• 熔点: 247-249°C (dec.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - H102500

Halofuginone is a halogenated derivative of Febrifugine (F228500). Halofuginone is used as an antiprotozoal.

参考文献

• Ryley, J.G., et al.: Parasitology, 70, 203 (1975)