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1-甲基-5-硝基-2-羟甲基咪唑 | 936-05-0

1-甲基-5-硝基-2-羟甲基咪唑
HMMNI
936-05-0
C5H7N3O3
157.127380609512
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:1-甲基-5-硝基-2-羟甲基咪唑结构式
557356
简介
HMMNI (Hydroxy dimetridazole) 是二甲硝唑的羟基代谢产物。Dimetridazol 是一种硝基咪唑类药物,用于对抗原生动物感染。
名称和标识符
MDL MFCD00159675
InChIKey JSAQDPJIVQMBAY-UHFFFAOYSA-N
Inchi 1S/C5H7N3O3/c1-7-4(3-9)6-2-5(7)8(10)11/h2,9H,3H2,1H3
SMILES [O-][N+](C1N(C)C(CO)=NC=1)=O
别名信息
- 中文别名 -
  • 1-甲基-5-硝基-2-羟甲基咪唑
  • 羟甲基甲硝咪唑
  • 2-羟甲基-1-甲基-5-硝基咪唑
  • 1,2-二甲基咪唑
  • 1-甲基-5-硝基-2-羟甲基咪唑 标准品
  • 1-甲基-5硝基-2-羟甲基咪唑 标准品
  • 2-(4-氟-苯基)-6-甲基-2H-苯并三唑-5-基胺
  • 2-Hydroxymethyl-1-methyl-5-nitroimidazole 2-羟甲基-1-甲基-5-硝基咪唑
  • HMMNI(硝基咪唑代谢物) 标准品
  • WITEGANM002羟甲基甲硝咪唑标准品
  • 羟基地美硝唑
  • 羟基地美硝唑(羟甲基甲硝咪唑)
  • 羟甲基甲硝咪唑 标准品
  • 1-甲基-5-硝基-1H-咪唑甲醇
  • 1-甲基-5硝基-2-羟甲基咪唑
  • 1-甲基-5-硝基咪唑-2-甲醇
  • 二甲硝咪唑-2-羟基
  • 二甲硝咪唑-2-羟基-D3
  • 瓶 标准品
  • 羟基二甲硝咪唑
  • 羟甲基甲硝咪唑,HMMNI ,分析标准品
- 英文别名 -
  • (1-Methyl-5-nitro-1H-imidazol-2-yl)methanol
  • HMMNI
  • 2-Hydroxymethyl-1-methyl-5-nitroimidazole
  • (1-METHYL-5-NITRO-1H-IMIDAZOL-2-YL)-METHANOL
  • 1-Methyl-5-nitro-1H-imidazole-2-methanol
  • Hydroxy Dimetridazole
  • 1-Methyl-5-nitroimidazole-2-methanol
  • Imidazole-2-methanol,1-methyl-5-nitro- (7CI,8CI)
  • 1-Methyl-2-hydroxymethyl-5-nitroimidazole
  • 1-Methyl-5-nitro-2-imidazolemethanol
  • Imidazole-2-methanol, 1-methyl-5-nitro-
  • 1H-Imidazole-2-methanol, 1-methyl-5-nitro-
  • (1-methyl-5-nitroimidazol-2-yl)methanol
  • D4DG80JB2E
  • JSAQDPJIVQMBAY-UHFFFAOYSA-N
  • AK115524
  • Hydroxydimetridrazole
  • dimetridazole-2-hydroxy
  • 2-Hydroxymethyl-1-methyl-5-nitro-1H-im
  • 1-Methyl-5-nitro-1H-imidazole-2-methanol (ACI)
  • Imidazole-2-methanol, 1-methyl-5-nitro- (7CI, 8CI)
  • (1-Methyl-5-nitro-1H-imidazol-2-yl)-methanol
  • (1-Methyl-5-nitroimidazol-2-yl)methanol
  • Hydroxydimetridazole
物化性质
实验特性
LogP 0.34380
PSA 83.87000
折射率 1.6190 (estimate)
沸点 422.2°C at 760 mmHg
熔点 115.0 to 119.0 deg-C
蒸气压 0.0±0.9 mmHg at 25°C
闪点 188.5±22.3 °C
密度 1.4890 (rough estimate)
计算特性
精确分子量 157.04900
氢键供体数量 1
氢键受体数量 4
可旋转化学键数量 1
同位素质量 157.048741
重原子数量 11
复杂度 158
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP) -0.4
拓扑分子极性表面积 83.9
国际标准相关数据
EINECS 213-312-9
海关数据
海关编码 2933290090
海关数据

中国海关编码:

2933290090

概述:

2933290090. 其他结构含非稠合咪唑环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%

申报要素:

品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期

Summary:

2933290090. other compounds containing an unfused imidazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

合成路线

合成路线:1 步

反应条件:
参考文献:
Environmentally-friendly synthesizing method of Ronidazole and its deuterated derivative
, China, , ,

合成路线:1 步

参考文献:
Chemotherapeutically active nitro compounds. 4.5-Nitroimidazoles. Part III
Winkelmann, E.; Raether, W., Arzneimittel-Forschung, 1978, 28(5), 739-49

合成路线:1 步

反应条件:
参考文献:
2,4-Disubstituted 5-Nitroimidazoles Potent against Clostridium difficile
Spitz, Cedric; Mathias, Fanny; Pechine, Severine; Doan, Tri Hanh Dung; Innocent, Jean; et al, ChemMedChem, 2019, 14(5), 561-569

合成路线:1 步

反应条件:
参考文献:
Expanded therapeutic potential in nitroheteroaryl antimicrobials
, World Intellectual Property Organization, , ,

合成路线:1 步

参考文献:
Synthesis of cytotoxic nucleoside analogs and their use as prodrugs in the treatment of cell proliferation disorders
, World Intellectual Property Organization, , ,

合成路线:1 步

反应条件:
参考文献:
Hypoxia-activated prodrugs for treating cancer
, World Intellectual Property Organization, , ,

合成路线:1 步

反应条件:
参考文献:
Process for the preparation of hydroxydimetridazole via addition reaction of 1-methyl-5-nitroimidazole with formaldehyde in water
, China, , ,

合成路线:1 步

反应条件:
参考文献:
Expanded therapeutic potential in activity space of next-generation 5-nitroimidazole antimicrobials with broad structural diversity
Miyamoto, Yukiko; Kalisiak, Jaroslaw; Korthals, Keith; Lauwaet, Tineke; Cheung, Dae Young; et al, Proceedings of the National Academy of Sciences of the United States of America, 2013, 110(43), 17564-17569

合成路线:1 步

参考文献:
1-Alkyl-2-hydroxymethyl-5-nitroimidazoles
, Federal Republic of Germany, , ,

合成路线:1 步

反应条件:
参考文献:
Compounds containing 2-substituted imidazole ring for treatment against human African trypanosomiasis
Samant, Bhupesh S.; Sukhthankar, Mugdha G., Bioorganic & Medicinal Chemistry Letters, 2011, 21(3), 1015-1018

合成路线:1 步

反应条件:
参考文献:
Preparation of N-protected amines as antitumor prodrugs
, World Intellectual Property Organization, , ,

合成路线:1 步

参考文献:
Radical-nucleophilic substitution (SRN1) reactions. Part 5. Anions of nitroimidazoles in SRN1 and oxidative addition reactions
Adebayo, Adelaide T. O. M.; Bowman, W. Russell; Salt, W. G., Journal of the Chemical Society, 1987, (12), 2819-27

合成路线:1 步

参考文献:
Synthesis of antiprotozoal ronidazole
Ni, Zhong; Zhang, Wenlan; Fu, Juan; Wang, Shushan, Yiyao Gongye, 1986, 17(9), 397-8

合成路线:1 步

参考文献:
1-Alkyl-2-(pyridylthiomethyl)-5-nitroimidazoles
, Federal Republic of Germany, , ,

合成路线:1 步

反应条件:
参考文献:
Synthesis and Biological Activity of Nitro Heterocycles Analogous to Megazol, a Trypanocidal Lead
Chauviere, Gerard; Bouteille, Bernard; Enanga, Bertin; de Albuquerque, Cristina; Croft, Simon L.; et al, Journal of Medicinal Chemistry, 2003, 46(3), 427-440

合成路线:1 步

反应条件:
参考文献:
Nitroreductase-mediated release of inhibitors of Lysine-Specific Demethylase 1 (LSD1) from prodrugs in transfected acute myeloid leukaemia cells
Herrlinger, Eva-Maria; Hau, Mirjam; Redhaber, Desiree Melanie; Greve, Gabriele; Willmann, Dominica; et al, ChemRxiv, 2019, 1, 1-48

合成路线:1 步

反应条件:
参考文献:
Compound derived from Tripterygium wilfordii, and application thereof
, China, , ,

合成路线:1 步

参考文献:
Phosphoramidate alkylator prodrugs and their preparation, pharmacokinetics and use in the treatment of cancer and hyperproliferative diseases
, World Intellectual Property Organization, , ,

合成路线:1 步

参考文献:
Design, synthesis and evaluation of imidazolylmethyl carbamate prodrugs of alkylating agents
Hay, Michael P.; Wilson, William R.; Denny, William A., Tetrahedron, 2000, 56(4), 645-657

合成路线:1 步

参考文献:
Synthesis and schistosomicidal activity of 4-methyl-5-(arylvinyl)-1,2-dithiole-3-thiones
Abdaly, Fouad; Vaccher, Claude; Berthelot, Pascal; Debaert, Michel; Luyckx, Michel; et al, Farmaco, 1991, 46(1), 63-73
专业数据库参考
PubChemId 557356
参考资料
Reaxys RN 744944
Beilstein 213-312-9
化合物详情(旧版)

SMILES

OCC1N(C)C(=CN=1)[N+](=O)[O-]

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