1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol

• ChemBase编号: 53482
• 分子式: C7H10ClN3O3
• 平均质量: 219.6256
• 单一同位素质量: 219.04106888
• SMILES: c1(n(c(nc1)C)CC(O)CCl)[N+](=O)[O-]
• Canonical SMILES: ClCC(Cn1c(C)ncc1[N+](=O)[O-])O
• InChI: InChI=1S/C7H10ClN3O3/c1-5-9-3-7(11(13)14)10(5)4-6(12)2-8/h3,6,12H,2,4H2,1H3
• InChIKey: IPWKIXLWTCNBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol
• IUPAC传统名: ornidazole; madelen; 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol
• 别名: 1-(3-氯-2-羟丙基)-2-甲基-5-硝基咪唑; 奥硝唑; 1-Chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)-2-propanol; 1-(3-Chloro-2-hydroxypropyl)-2-methyl-5-nitroimidazole; Ornidazole; α-(Chloromethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol; Madelen; NSC 95075; Ornidal; Ro 7-0207; Tiberal; 1-[3-Chloro-2-hydroxypropyl]-2-methyl-5-nitroimidazole; ORNIDAZOLE; 1-chloro-3-(2-methyl-5-nitro-1H-imidazol-1-yl)propan-2-ol; Betiral; Biteral; Danubial; Kolpicid; Tibal; Tinerol; 1(3-chloro-2-hydroxypropyl)-2-methyl-5-nitro imidazole

登记号

• CAS号: 16773-42-5
• EC号: 240-826-0
• MDL号: MFCD00057960
• PubChem SID: 162058245; 24898028
• PubChem CID: 28061

理论计算性质

• Acid pKa: 13.874782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26448184
• LogD (pH = 7.4): 0.26494068
• Log P: 0.2649467
• 摩尔折射率: 49.2298 cm^3
• 极化性: 18.90888 Å^3
• 极化表面积: 81.19 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: Chloroform; Methanol
• 外观: White Solid
• 熔点: 84-86°C; 88-91°C

安全信息

• 保存条件: -20°C Freezer; Room Temperature (15-30°C)
• 保存注意事项: IRRITANT
• RTECS编号: NI5460000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; R:22
• 安全公开号: S:36/37/39
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

药理学性质

• 作用靶点: Others
• 生物活性机理: Interacts with DNA to cause a loss of helical DNA structure and strand breakage resulting in inhibition of protein synthesis and cell death in susceptible organisms

产品相关信息

• 纯度: 97%; 98%
• 级别: analytical standard
• 成盐信息: Free Base
• 应用领域: Active against anaerobic bacteria; Antiprotozoal agent
• 线性分子式: C7H10N3O3Cl

详细说明

MP Biomedicals - 02155999

(1-[3-Chloro-2-hydroxypropyl]-2-methyl-5-nitroimidazole)

Toronto Research Chemicals - O688500

Anti-infective.

参考文献

• Grunberg, E, et al.: Proc. Soc. Exp. Biol. Med., 133, 490 (1970)
• Hoffer, M., et al.: J. Med. Chem., 17, 1019 (1970)
• Schwartz, D.E., et al.: Chemotherapy, 22, 19 (1970)
• Hoffer, M. et al., J. Med. Chem., 1974, 17, 1019, (synth, pharmacol)
• Nagarajan, K. et al., Indian J. Chem., Sect. B, 1982, 21, 1006, (cmr, pmr, uv, ms)
• Chen, B.C. et al., Helv. Chim. Acta, 1983, 66, 1537, (N-15 nmr)
• McClain, R.M. et al., Toxicol. Appl. Pharmacol., 1988, 92, 488, (tox)
• Yeung, C.H. et al., J. Reprod. Fertil., 1995, 103, 257; 1996, 106, 231, (tox)
• Martindale, The Extra Pharmacopoeia, 31st edn., Pharmaceutical Press, 1996, 626
• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, OJS000