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13010-47-4 分子结构
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3-(2-chloroethyl)-1-cyclohexyl-3-nitrosourea

ChemBase编号:1076
分子式:C9H16ClN3O2
平均质量:233.69524
单一同位素质量:233.09310445
SMILES和InChIs

SMILES:
ClCCN(N=O)C(=O)NC1CCCCC1
Canonical SMILES:
ClCCN(C(=O)NC1CCCCC1)N=O
InChI:
InChI=1S/C9H16ClN3O2/c10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
InChIKey:
GQYIWUVLTXOXAJ-UHFFFAOYSA-N

引用这个纪录

CBID:1076 http://www.chembase.cn/molecule-1076.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
3-(2-chloroethyl)-1-cyclohexyl-3-nitrosourea
IUPAC传统名
lomustine
商标名
Belustine
CINU
Cecenu
CeeNU
别名
N-(2-Chloroethyl)-N'-cyclohexyl-N-nitrosourea
1-(2-Chloroethyl)-1-nitroso-3-cyclohexylurea
Belustine
Cecenu
CeeNU
CiNu
NSC 79037
Chloroethylcyclohexylnitrosourea
Lomustina [INN-Spanish]
Lomustinum [INN-Latin]
CCNU
Lomustine
CeeNU
1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea
Lomustine
1-(2-Chloroethyl)-3-cyclohexyl-1-nitrosourea
Lomustine
CAS号
13010-47-4
EC号
235-859-2
MDL号
MFCD00012392
PubChem SID
160964539
46506562
PubChem CID
3950

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 13.3029785  质子受体
质子供体 LogD (pH = 5.5) 2.1574368 
LogD (pH = 7.4) 2.1574364  Log P 2.157437 
摩尔折射率 58.6506 cm3 极化性 21.922037 Å3
极化表面积 61.77 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.62  LOG S -2.49 
溶解度 7.55e-01 g/l 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
111 mg/L expand 查看数据来源
Acetone expand 查看数据来源
Chloroform expand 查看数据来源
Ethanol expand 查看数据来源
Water expand 查看数据来源
外观
Yellow Powder expand 查看数据来源
熔点
88-90°C expand 查看数据来源
90°C expand 查看数据来源
疏水性(logP)
3 expand 查看数据来源
保存条件
-20°C expand 查看数据来源
保存注意事项
IRRITANT expand 查看数据来源
RTECS编号
YS4900000 expand 查看数据来源
欧盟危险性物质标志
有毒(Toxic) 有毒(Toxic) (T) expand 查看数据来源
联合国危险货物编号
2811 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
联合国危险货物等级
6.1 expand 查看数据来源
联合国危险货物包装类别(PG)
3 expand 查看数据来源
危险公开号
45-25 expand 查看数据来源
安全公开号
53-45 expand 查看数据来源
TSCA收录
false expand 查看数据来源
GHS危险品标识
GHS06 expand 查看数据来源
GHS08 expand 查看数据来源
GHS警示词
Danger expand 查看数据来源
GHS危险声明
H301-H350 expand 查看数据来源
GHS警示性声明
P201-P301 + P310-P308 + P313 expand 查看数据来源
个人保护装置
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand 查看数据来源
RID/ADR
UN 2811 6.1/PG 3 expand 查看数据来源
保存温度
-20°C expand 查看数据来源
纯度
≥98% expand 查看数据来源
95+% expand 查看数据来源
成盐信息
Free Base expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
Empirical Formula (Hill Notation)
C9H16ClN3O2 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
DrugBank -  DB01206 external link
Item Information
Drug Groups approved
Description An alkylating agent of value against both hematologic malignancies and solid tumors. [PubChem]
Indication For the treatment of primary and metastatic brain tumors as a component of combination chemotherapy in addition to appropriate surgical and/or radiotherapeutic procedures. Also used in combination with other agents as secondary therapy for the treatment of refractory or relapsed Hodgkin's disease.
Pharmacology Lomustine is an alkylating agent of the nitrosourea type. Lomustine and its metabolites interferes with the function of DNA and RNA. It is cell cycle–phase nonspecific. Cancers form when some cells within the body multiply uncontrollably and abnormally. These cells then spread and destroy nearby tissues. Lomustine acts by slowing this process down. It kills cancer cells by damaging the DNA (the genetic material inside the cells) and stops them from dividing.
Toxicity Oral, rat: LD50 = 70 mg/kg. Pulmonary toxicity has been reported at cumulative doses usually greater than 1,100 mg/m2. There is one report of pulmonary toxicity at a cumulative dose of only 600 mg. The onset of toxicity has varied from 6 months after initiation of therapy, to as late as 15 years after.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic. Rapid and complete, with active metabolites.
Absorption Well and rapidly absorbed from the gastrointestinal tract.
Half Life Approximately 94 minutes, however the metabolites have a serum half-life of 16 to 48 hours.
Protein Binding 50%
Elimination Following oral administration of radioactive CeeNU at doses ranging from 30 mg/m2 to 100 mg/m2, about half of the radioactivity given was excreted in the urine in the form of degradation products within 24 hours.
External Links
Wikipedia
RxList
Drugs.com
Selleck Chemicals -  S1840 external link
Research Area: Cancer
Biological Activity:
Lomustine (CeeNU) is an alkylating agent of value against both hematologic malignancies and solid tumors. Lomustine is a highly lipophilic nitrosourea compound which undergoes hydrolysis in vivo to form reactive metabolites. These metabolites cause alkylation and cross-linking of DNA. Other biologic effects include inhibition of DNA synthesis and some cell cycle phase specificity. Nitrosureas generally lack cross-resistance with other alkylating agents. [1]
Sigma Aldrich -  L5918 external link
Biochem/physiol Actions
Antineoplastic agent with cellular DNA effects.1,2,3 Lomustine induces p53 expression in A2870 cells.4
Toronto Research Chemicals -  L469440 external link
Chloroethylnitrosourea derivative with antitumor activity. Similar to carmustine, chlorozotocin, nimustine, ranimustine. Antineoplastic.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • http://www.drugbank.ca/drugs/DB01206
  • Johnston, T.P., et al.: J. Med. Chem., 9, 892 (1966)
  • Oliverio, V.T., et al.: Cancer Res., 30, 1330 (1966)
  • Thompson, G.R., et al.: Toxicol. Appl. Pharmacol., 21, 405 (1966)
  • Al-Shammary, F.J., et al.: Anal. Profiles Drug Subs., 19, 315 (1966)
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专利

专利

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