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2078-54-8 分子结构
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2,6-bis(propan-2-yl)phenol

ChemBase编号:697
分子式:C12H18O
平均质量:178.27072
单一同位素质量:178.1357652
SMILES和InChIs

SMILES:
Oc1c(C(C)C)cccc1C(C)C
Canonical SMILES:
CC(c1cccc(c1O)C(C)C)C
InChI:
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
InChIKey:
OLBCVFGFOZPWHH-UHFFFAOYSA-N

引用这个纪录

CBID:697 http://www.chembase.cn/molecule-697.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
2,6-bis(propan-2-yl)phenol
IUPAC传统名
propofol
商标名
Diprivan
Disoprivan
Disoprofol
Rapinovet
别名
2,6-二异丙基苯酚
普鲁泊福
丙泊酚
2,6-二异丙基苯酚
2,6-Bis(isopropyl)phenol
Propofol
2,6-Diisopropylphenol
2,6-DIISOPROPYLPHENOL
Diprivan
Propofol (Diprivan)
2,6-Diisopropylphenol
Diisopropylphenol
Propofol
2,6-Bis(1-methylethyl)phenol
Ampofol
Anepol
Aquafol
Diprifusor
Diprivan 10
Diprofol
Disoprivan
Disoprofol
Fresofol
ICI 35868
Ivofol
NSC 5105
PD 18215
Plofed
Pofol
Pronest
PropVet
Propofol-lipuro
Propovan
Rapinovet
Recofol
Vetofol
CAS号
2078-54-8
EC号
218-206-6
MDL号
MFCD00008885
Beilstein号
1866484
默克索引号
147834
PubChem SID
46504991
24278001
24902022
160964160
PubChem CID
4943

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 10.983676  质子受体
质子供体 LogD (pH = 5.5) 4.1596975 
LogD (pH = 7.4) 4.159586  Log P 4.159699 
摩尔折射率 56.4205 cm3 极化性 21.854183 Å3
极化表面积 20.23 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 3.81  LOG S -3.05 
溶解度 1.58e-01 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
溶解度
124 mg/L expand 查看数据来源
DMSO expand 查看数据来源
Methanol expand 查看数据来源
外观
Pale Yellow Oil expand 查看数据来源
熔点
17-18°C expand 查看数据来源
18 °C(lit.) expand 查看数据来源
18°C expand 查看数据来源
沸点
136°C expand 查看数据来源
254-256°C expand 查看数据来源
256 °C/764 mmHg(lit.) expand 查看数据来源
256°C expand 查看数据来源
闪点
113 °C expand 查看数据来源
113°C(235°F) expand 查看数据来源
235.4 °F expand 查看数据来源
密度
0.962 expand 查看数据来源
0.962 g/ml expand 查看数据来源
0.962 g/mL at 25 °C(lit.) expand 查看数据来源
折射率
1.5140 expand 查看数据来源
n20/D 1.514(lit.) expand 查看数据来源
蒸汽压
5.6 mmHg ( 100 °C) expand 查看数据来源
疏水性(logP)
4 expand 查看数据来源
保存条件
-20°C expand 查看数据来源
Refrigerator, Under Inert Atmosphere expand 查看数据来源
Room Temperature (15-30°C), Desiccate, Protect from light expand 查看数据来源
RTECS编号
SL0810000 expand 查看数据来源
欧盟危险性物质标志
腐蚀性(Corrosive) 腐蚀性(Corrosive) (C) expand 查看数据来源
X expand 查看数据来源
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
联合国危险货物编号
3145 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
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
8 expand 查看数据来源
联合国危险货物包装类别(PG)
II expand 查看数据来源
澳大利亚Hazchem
2X expand 查看数据来源
危险公开号
22-36/37/38 expand 查看数据来源
22-36/38 expand 查看数据来源
R:22 expand 查看数据来源
R:22-34 expand 查看数据来源
安全公开号
26-36/37 expand 查看数据来源
26-36/37/39 expand 查看数据来源
S:26-27/28-36/37/39-46-64 expand 查看数据来源
S:36/37/39 expand 查看数据来源
欧盟危险货物分类
C3 expand 查看数据来源
欧盟危险识别号(EUHIN)
8B expand 查看数据来源
美国ERG指导号
153 expand 查看数据来源
TSCA收录
expand 查看数据来源
GHS危险品标识
GHS06 expand 查看数据来源
GHS07 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H301-H315-H319 expand 查看数据来源
H302-H315-H319-H335 expand 查看数据来源
GHS警示性声明
P261-P305 + P351 + P338 expand 查看数据来源
P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand 查看数据来源
个人保护装置
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand 查看数据来源
作用靶点
GABA transporter expand 查看数据来源
相关基因信息
human ... CYP1A2(1544), GABRA1(2554)rat ... Gabra2(29706) expand 查看数据来源
纯度
≥97% expand 查看数据来源
97% 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
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
线性分子式
[(CH3)2CH]2C6H3OH expand 查看数据来源

详细说明

详细说明

MP Biomedicals MP Biomedicals DrugBank DrugBank Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals -  02193707 external link
A short acting general anesthetic which exhibits direct activation of the GABAA receptor and inhibition of glutamate receptor-mediated synaptic transmission.
DrugBank -  DB00818 external link
Item Information
Drug Groups approved; investigational
Description Propofol is an intravenous anaesthetic agent used for induction and maintenance of general anaesthesia. IV administration of propfol is used to induce unconsciousness after which anaesthesia may be maintained using a combination of medications. Recovery from propofol-induced anaesthesia is generally rapid and associated with less frequent side effects (e.g. drowsiness, nausea, vomiting) than with thiopental, methohexital, and etomidate. Propofol may be used prior to diagnostic procedures requiring anaesthesia, in the management of refractory status epilepticus, and for induction and/or maintenance of anaesthesia prior to and during surgeries.
Indication Used for induction and/or maintenance of anaesthesia and for management of refractory status epilepticus.
Pharmacology Propofol is a sedative-hypnotic agent for use in the induction and maintenance of anesthesia or sedation. Intravenous injection of a therapeutic dose of propofol produces hypnosis rapidly with minimal excitation, usually within 40 seconds from the start of an injection (the time for one arm-brain circulation).
Toxicity Overdosage may increase pharmacologic and adverse effects or cause death.

IV LD50=53 mg/kg (mice), 42 mg/kg (rats). Oral LD50 (as a solution in soybean oil)=1230 mg/kg (mice), 600 mg/kg (rats)

Affected Organisms
Humans and other mammals
Biotransformation Hepatically metabolized mainly by glucuronidation at the C1-hydroxyl. Hydroxylation of the benzene ring to 4-hydroxypropofol may also occur via CYP2B6 and 2C9 with subsequent conjugation to sulfuric and/or glucuronic acid. Hydroxypropofol has approximately 1/3 of hypnotic activity of propofol.
Absorption Rapid - time to onset of unconsciousness is 15-30 seconds, due to rapid distribution from plasma to the CNS. Distribution is so rapid that peak plasma concentrations cannot be readily measured. Duration of action is 5-10 minutes.
Half Life Initial distribution phase t1/2α=1.8-9.5 minutes. Second redistirubtion phase t1/2β=21-70 minutes. Terminal elimination phase t1/2γ=1.5-31 hours.
Protein Binding 95 to 99%, primarily to serum albumin and hemoglobin
Elimination It is chiefly eliminated by hepatic conjugation to inactive metabolites which are excreted by the kidney.
Distribution * 60 L/kg [healthy adults]
Clearance * 23 - 50 mL/kg/min
* 1.6 - 3.4 L/min [70 Kg adults]
References
Vasile B, Rasulo F, Candiani A, Latronico N: The pathophysiology of propofol infusion syndrome: a simple name for a complex syndrome. Intensive Care Med. 2003 Sep;29(9):1417-25. Epub 2003 Aug 6. [Pubmed]
Ke JJ, Zhan J, Feng XB, Wu Y, Rao Y, Wang YL: A comparison of the effect of total intravenous anaesthesia with propofol and remifentanil and inhalational anaesthesia with isoflurane on the release of pro- and anti-inflammatory cytokines in patients undergoing open cholecystectomy. Anaesth Intensive Care. 2008 Jan;36(1):74-8. [Pubmed]
Hong JY, Kang YS, Kil HK: Anaesthesia for day case excisional breast biopsy: propofol-remifentanil compared with sevoflurane-nitrous oxide. Eur J Anaesthesiol. 2008 Feb 26;:1-8. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com
Selleck Chemicals -  S2023 external link
Research Area: Cancer
Biological Activity:
Propofol (Diprivan) is a short-acting, intravenously administered hypnotic agent. Its uses include the induction and maintenance of general anesthesia, sedation for mechanically ventilated adults, and procedural sedation. Propofol (Diprivan) is also commonly used in veterinary medicine. Both through potentiation of GABAA receptor activity, thereby slowing the channel-closing time, and also acting as a sodium channel blocker. [1]References on Propofol (Diprivan)[1] http://en.wikipedia.org/wiki/Propofol, ,
Sigma Aldrich -  W505102 external link
包装
1 kg in glass bottle
25, 100 g in glass bottle
Sigma Aldrich -  D126608 external link
包装
5, 100 g in glass bottle
Toronto Research Chemicals -  P829750 external link
Propofol is an anesthetic used in veterinary medicine.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Orser, et al., Br. J. Pharmacol. , 116 : 1761 (1995).
  • Vasile B, Rasulo F, Candiani A, Latronico N: The pathophysiology of propofol infusion syndrome: a simple name for a complex syndrome. Intensive Care Med. 2003 Sep;29(9):1417-25. Epub 2003 Aug 6. Pubmed
  • Ke JJ, Zhan J, Feng XB, Wu Y, Rao Y, Wang YL: A comparison of the effect of total intravenous anaesthesia with propofol and remifentanil and inhalational anaesthesia with isoflurane on the release of pro- and anti-inflammatory cytokines in patients undergoing open cholecystectomy. Anaesth Intensive Care. 2008 Jan;36(1):74-8. Pubmed
  • Hong JY, Kang YS, Kil HK: Anaesthesia for day case excisional breast biopsy: propofol-remifentanil compared with sevoflurane-nitrous oxide. Eur J Anaesthesiol. 2008 Feb 26;:1-8. Pubmed
  • http://en.wikipedia.org/wiki/Propofol
  • Glen, J.B., and Hunter, S.C.: Brit. J. Anaesth., 56, 617 (1984)
  • Kohnen, S.L., et al.: Nitric Oxide, 8, 170 (2003)
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