51234-28-7

• 常用中文名：氧苯恶唑丙酸
• 常用英文名：Benoxaprofen
• CAS号：51234-28-7
• 分子式：C₁₆H₁₂ClNO₃
• 分子量：301.724
• 相关类别： 信号通路 免疫及炎症 COX
• 发布时间：2018-05-06 08:00:00
• 更新时间：2024-01-08 16:10:01
• 苯诺沙普芬(LRCL 3794)是一种强效、长效的抗炎和解热化合物。苯诺昔洛芬在体外系统中是一种相对较弱的环氧合酶抑制剂,在其他系统中抑制脂氧合酶,在某些炎症动物模型中抑制单核细胞迁移[1][2]。

名称

• 中文名: 氧苯恶唑丙酸
• 英文名: benoxaprofen
• 中文别名: 苯洛芬
• 英文别名: (2R)-2-[2-(4-Chlorophenyl)-1,3-benzoxazol-5-yl]propanoic acid; Uniprofen; 5-Benzoxazoleacetic acid, 2-(4-chlorophenyl)-α-methyl-, (αR)-; Benoxaprofen

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 446.2±30.0 °C at 760 mmHg
• 熔点: 189.5 °C
• 分子式: C₁₆H₁₂ClNO₃
• 分子量: 301.724
• 闪点: 223.6±24.6 °C
• 精确质量: 301.050568
• PSA: 63.33000
• LogP: 4.41
• 蒸汽压: 0.0±1.1 mmHg at 25°C
• 折射率: 1.639
• 储存条件: 2-8°C
• 计算化学:

  1.疏水参数计算参考值（XlogP）:4.1

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积:63.3

  7.重原子数量:21

  8.表面电荷:0

  9.复杂度:384

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

生物活性

• 描述: 苯诺沙普芬(LRCL 3794)是一种强效、长效的抗炎和解热化合物。苯诺昔洛芬在体外系统中是一种相对较弱的环氧合酶抑制剂,在其他系统中抑制脂氧合酶,在某些炎症动物模型中抑制单核细胞迁移[1][2]。
• 相关类别:
  研究领域 >> 炎症/免疫
  信号通路 >> 免疫及炎症 >> COX
• 参考文献:

  [1]. Cashin CH, et al. The pharmacology of benoxaprofen (2-[4-chlorophenyl]-alpha-methyl-5-benzoxazole acetic acid), LRCL 3794, a new compound with antiinflammatory activity apparently unrelated to inhibition of prostaglandin synthesis. J Pharm Pharmacol. 1977;29(6):330-336.

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : DM4447000 CHEMICAL NAME : 5-Benzoxazoleacetic acid, 2-(4-chlorophenyl)-alpha-methyl- CAS REGISTRY NUMBER : 51234-28-7 LAST UPDATED : 199612 DATA ITEMS CITED : 12 MOLECULAR FORMULA : C16-H12-Cl-N-O3 MOLECULAR WEIGHT : 301.74 WISWESSER LINE NOTATION : T56 BN DOJ CR DG& HY1&VQ HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Human - woman DOSE/DURATION : 168 mg/kg/2W-I TOXIC EFFECTS : Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - urine volume decreased Blood - eosinophilia TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Human - man DOSE/DURATION : 780 mg/kg/13W-I TOXIC EFFECTS : Endocrine - gynecomastia TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Human - woman DOSE/DURATION : 552 mg/kg/46D-C TOXIC EFFECTS : Liver - jaundice, other or unclassified TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Human - woman DOSE/DURATION : 780 mg/kg/65D-C TOXIC EFFECTS : Liver - jaundice, other or unclassified TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 118 mg/kg TOXIC EFFECTS : Behavioral - changes in motor activity (specific assay) Behavioral - ataxia Blood - aplastic anemia TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 129 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 121 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 800 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 398 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 482 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 1050 mg/kg/35D-I TOXIC EFFECTS : Endocrine - changes in thymus weight Blood - normocytic anemia Blood - other changes MUTATION DATA TYPE OF TEST : DNA damage TEST SYSTEM : Human Leukocyte DOSE/DURATION : 15 mg/L REFERENCE : CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 48,3094,1988

合成路线

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