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23887-31-2 分子结构
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7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid

ChemBase编号:510
分子式:C16H11ClN2O3
平均质量:314.72314
单一同位素质量:314.0458199
SMILES和InChIs

SMILES:
Clc1cc2C(=NC(C(=O)Nc2cc1)C(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)C1N=C(c2ccccc2)c2c(NC1=O)ccc(c2)Cl
InChI:
InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)
InChIKey:
XDDJGVMJFWAHJX-UHFFFAOYSA-N

引用这个纪录

CBID:510 http://www.chembase.cn/molecule-510.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
7-chloro-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepine-3-carboxylic acid
IUPAC传统名
clorazepic acid
商标名
Chlorazepate
Chlorazepic acid
Clorazepate dipotassium
Clorazepic acid
Clorazepic acid [BAN]
Gen-xene
Tranxene
Novo-Clopate
别名
Clorazepate
CAS号
23887-31-2
PubChem SID
160963973
46506595
PubChem CID
2809

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB00628 external link
PubChem 2809 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 3.3205173  质子受体
质子供体 LogD (pH = 5.5) 1.0428067 
LogD (pH = 7.4) -0.21537913  Log P 3.2063386 
摩尔折射率 82.6761 cm3 极化性 30.881063 Å3
极化表面积 78.76 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.68  LOG S -4.1 
溶解度 2.48e-02 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
Very soluble expand 查看数据来源
疏水性(logP)
3 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00628 external link
Item Information
Drug Groups illicit; approved
Description A water-soluble benzodiazepine derivative effective in the treatment of anxiety. It has also muscle relaxant and anticonvulsant actions. [PubChem]
Indication For the management of anxiety disorders or for the short-term relief of the symptoms of anxiety. Also used as adjunctive therapy in the management of partial seizures and for the symptomatic relief of acute alcohol withdrawal.
Pharmacology Clorazepate is a member of the group of drugs called benzodiazepines. Pharmacologically, clorazepate has the characteristics of the benzodiazepines. It has depressant effects on the central nervous system. The primary metabolite, nordiazepam, quickly appears in the blood stream. Studies in healthy men have shown that clorazenate has depressant effects on the central nervous system. Since orally administered clorazepate dipotassium is rapidly decarboxylated to form nordiazepam, there is essentially no circulating parent drug.
Toxicity Oral LD50 in rats is 1320 mg/kg. In monkeys, oral LD50 exceed 1600 mg/kg. Symptoms of overdose include confusion, coma, impaired coordination, sleepiness, and slowed reaction time.
Affected Organisms
Humans and other mammals
Biotransformation The drug is metabolized in the liver and excreted primarily in the urine. The primary metabolite, nordiazepam, is further metabolized by hydroxylation. The major urinary metabolite is conjugated oxazepam (3-hydroxynordiazepam), and smaller amounts of conjugated p-hydroxynordiazepam and nordiazepam are also found in the urine.
Absorption Rapidly absorbed following oral administration (bioavailability is 91%).
Half Life The serum half-life is about 2 days. Nordiazepam, the primary metabolite, quickly appears in the blood and is eliminated from the plasma with an apparent half-life of about 40 to 50 hours.
Protein Binding The protein binding of nordiazepam in plasma is high (97-98%).
Elimination The drug is metabolized in the liver and excreted primarily in the urine.
References
: Systematic review of the benzodiazepines. Guidelines for data sheets on diazepam, chlordiazepoxide, medazepam, clorazepate, lorazepam, oxazepam, temazepam, triazolam, nitrazepam, and flurazepam. Committee on the Review of Medicines. Br Med J. 1980 Mar 29;280(6218):910-2. [Pubmed]
McElhatton PR: The effects of benzodiazepine use during pregnancy and lactation. Reprod Toxicol. 1994 Nov-Dec;8(6):461-75. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • : Systematic review of the benzodiazepines. Guidelines for data sheets on diazepam, chlordiazepoxide, medazepam, clorazepate, lorazepam, oxazepam, temazepam, triazolam, nitrazepam, and flurazepam. Committee on the Review of Medicines. Br Med J. 1980 Mar 29;280(6218):910-2. Pubmed
  • McElhatton PR: The effects of benzodiazepine use during pregnancy and lactation. Reprod Toxicol. 1994 Nov-Dec;8(6):461-75. Pubmed
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专利

专利

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