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89-57-6 分子结构
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5-amino-2-hydroxybenzoic acid

ChemBase编号:129
分子式:C7H7NO3
平均质量:153.13538
单一同位素质量:153.04259309
SMILES和InChIs

SMILES:
Oc1c(cc(N)cc1)C(=O)O
Canonical SMILES:
Nc1ccc(c(c1)C(=O)O)O
InChI:
InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
InChIKey:
KBOPZPXVLCULAV-UHFFFAOYSA-N

引用这个纪录

CBID:129 http://www.chembase.cn/molecule-129.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
5-amino-2-hydroxybenzoic acid
IUPAC传统名
5-amino-2-hydroxybenzoic acid
mesalazine
商标名
Asacol
Asacolitin
Canasa
Claversal
Fisalamine
Lixacol
Mesasal
Pentasa
Rowasa
Salofalk
别名
5-氨基水杨酸
氨水杨酸
5-氨基-2-羟基苯甲酸
氨水杨酸
5-氨基水杨酸
Fisalamine
Asacolitin
Claversal
Mesasal
Pentasa
5-Amino-2-hydroxybenzoic acid 97%
5-Amino-2-hydroxybenzoic acid
Mesalamine
Asalit
Rowasa
Salofalk
Mesalazine
5-aminosalicylate
5-aminosalicylic acid
5-ASA
Mesalamine
Mesalazine
5-aminosalicylic acid
Mesalazine
Asacol
P
Mesalamine
5-AS
5-Aminosalicylic acid
5-Amino-2-hydroxybenzoic acid
5-AMINOSALICYLIC ACID
CAS号
89-57-6
EC号
201-919-1
MDL号
MFCD00007877
Beilstein号
2090421
默克索引号
145904
PubChem SID
24846332
160963592
24891301
46509142
24891065
24846331
24890780
PubChem CID
4075

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 2.0241883  质子受体
质子供体 LogD (pH = 5.5) -0.43266416 
LogD (pH = 7.4) -1.7183259  Log P -0.2897824 
摩尔折射率 39.9955 cm3 极化性 14.463507 Å3
极化表面积 83.55 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 0.75  LOG S -1.1 
溶解度 1.22e+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
0.84 g/L at 20°C expand 查看数据来源
DMSO expand 查看数据来源
外观
dark gray to brown powder expand 查看数据来源
off-white to gray powder expand 查看数据来源
Off-White to Pale Beige Solid expand 查看数据来源
tablet expand 查看数据来源
tablets expand 查看数据来源
熔点
>250°C (dec) expand 查看数据来源
275-280 °C (dec.)(lit.) expand 查看数据来源
280(dec.) expand 查看数据来源
280(dec.)°C expand 查看数据来源
ca 280°C dec. expand 查看数据来源
疏水性(logP)
1.2 expand 查看数据来源
pH值
4.5-5.5 (25 °C, 1 tablet in 100 ml H2O) expand 查看数据来源
保存条件
-20°C expand 查看数据来源
-20°C Freezer expand 查看数据来源
2-8°C expand 查看数据来源
保存注意事项
IRRITANT expand 查看数据来源
Irritant expand 查看数据来源
RTECS编号
VO1400000 expand 查看数据来源
欧盟危险性物质标志
刺激性(Irritant) 刺激性(Irritant) (Xi) 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
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
2 expand 查看数据来源
危险公开号
36/37/38 expand 查看数据来源
安全公开号
26-36 expand 查看数据来源
26-37 expand 查看数据来源
TSCA收录
false expand 查看数据来源
expand 查看数据来源
GHS危险品标识
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
H315-H319-H335 expand 查看数据来源
H315-H319-H335-H303 expand 查看数据来源
GHS警示性声明
P261-P305 + P351 + P338 expand 查看数据来源
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Gloves expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
生物活性机理
Cyclooxygenase inhibitor expand 查看数据来源
Prostaglandin antagonist expand 查看数据来源
纯度
≥95% (NT) expand 查看数据来源
≥97.0% (NT) expand 查看数据来源
≥99% expand 查看数据来源
95% expand 查看数据来源
97% expand 查看数据来源
99% expand 查看数据来源
浓度
~100 mg/tablet (enzym.) expand 查看数据来源
级别
purum expand 查看数据来源
technical 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
应用领域
Antiinflammatory agent expand 查看数据来源
Antiseptic expand 查看数据来源
Drug used for treatment of ulcerative colitis expand 查看数据来源
Esters used as sunscreens expand 查看数据来源
Low acute oral toxicity expand 查看数据来源
Pharmacopeia Traceability
traceable to PhEur Y0000297 expand 查看数据来源
traceable to USP 1392705 expand 查看数据来源
线性分子式
H2NC6H3-2-(OH)CO2H 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 -  02154770 external link
(5-Amino-2-hydroxybenzoic acid) Purity: 99% Off-white to gray powder.
MP Biomedicals -  05215090 external link
MP Biomedicals Rare Chemical collection
DrugBank -  DB00244 external link
Item Information
Drug Groups approved
Description An anti-inflammatory agent, structurally related to the salicylates, which is active in inflammatory bowel disease. It is considered to be the active moiety of sulphasalazine. (From Martindale, The Extra Pharmacopoeia, 30th ed)
Indication For the treatment of active ulcerative proctitis.
Pharmacology Mesalazine (INN, BAN), also known as Mesalamine (USAN) or 5-aminosalicylic acid (5-ASA), is an anti-inflammatory drug used to treat inflammation of the digestive tract (Crohn's disease) and mild to moderate ulcerative colitis. Mesalazine is a bowel-specific aminosalicylate drug that is metabolized in the gut and has its predominant actions there, thereby having fewer systemic side effects. As a derivative of salicylic acid, 5-ASA is also an antioxidant that traps free radicals, which are potentially damaging by-products of metabolism.
Toxicity Oral, mouse: LD50 = 3370 mg/kg; Oral, rat: LD50 = 2800 mg/kg; Skin, rabbit: LD50 = >5 gm/kg. There have been no documented reports of serious toxicity in man resulting from massive overdosing with mesalamine. Under ordinary circumstances, mesalazine absorption from the colon is limited.
Affected Organisms
Humans and other mammals
Biotransformation Rapidly and extensively metabolized, mainly to N-acetyl-5-ASA (Ac-5-ASA) in the intestinal mucosal wall and the liver. Ac-5-ASA is further acetylated (deactivated) in at least 2 sites, the colonic epithelium and the liver.
Absorption 20 to 30% absorbed following oral administration. 10 to 35% absorbed from the colon (rectal suppository) - extent of absorption is determined by the length of time the drug is retained in the colon.
Half Life The mean elimination half-life was 5 hours for 5-ASA and six hours for N-acetyl-5-ASA following the initial dose. At steady state, the mean elimination half-life was seven hours for both 5-ASA and N-acetyl-5-ASA.
Protein Binding About 80% of N-Ac-5-ASA is bound to plasma proteins, whereas 40% of mesalamine is protein bound.
Elimination Approximately 28% of the mesalamine in Asacol tablets is absorbed after oral ingestion, leaving the remainder available for topical action and excretion in the feces.
It is excreted mainly by the kidney as N-acetyl-5-aminosalicylic acid.
References
[Link]
External Links
Wikipedia
RxList
PDRhealth
Selleck Chemicals -  S1681 external link
Research Area: Inflammation
Biological Activity:
Mesalamine (Lialda, Apriso) is an anti-inflammatory compound used to treat inflammation of the digestive tract ulcerative colitis and mild-to-moderate Crohn’s disease. Mesalamine (Lialda, Apriso) is a bowel-specific aminosalicylate drug that acts locally in the gut and has its predominant actions there, thereby having few systemic side effects. As a derivative of salicylic acid, 5-ASA is also thought to be an antioxidant that traps free radicals, which are potentially damaging byproducts of metabolism. [1]
Sigma Aldrich -  A6178 external link
Application
5-氨基水杨酸是一种适用于 ELISA 分析的过氧化物酶底物。该底物生成棕色的可溶性终产物,该产物可通过分光光度法在 450nm 处读取。加入 3N NaOH 可终止反应,然后在 550nm 处进行读取。
Quantity
Contains 100 mg substrate per tablet.
Sigma Aldrich -  A3021 external link
Application
5-氨基水杨酸是一种适用于 ELISA 分析的过氧化物酶底物。该底物生成棕色的可溶性终产物,该产物可通过分光光度法在 450nm 处读取。加入 3N NaOH 可终止反应,然后在 550nm 处进行读取。
Sigma Aldrich -  A3537 external link
Application
5-氨基水杨酸是一种适用于 ELISA 分析的过氧化物酶底物。该底物生成棕色的可溶性终产物,该产物可通过分光光度法在 450nm 处读取。加入 3N NaOH 可终止反应,然后在 550nm 处进行读取。
Sigma Aldrich -  A79809 external link
Application
5-氨基水杨酸是一种适用于 ELISA 分析的过氧化物酶底物。该底物生成棕色的可溶性终产物,该产物可通过分光光度法在 450nm 处读取。加入 3N NaOH 可终止反应,然后在 550nm 处进行读取。
包装
100 g in poly bottle
5 g in glass bottle
Sigma Aldrich -  09410 external link
Application
5-氨基水杨酸是一种适用于 ELISA 分析的过氧化物酶底物。该底物生成棕色的可溶性终产物,该产物可通过分光光度法在 450nm 处读取。加入 3N NaOH 可终止反应,然后在 550nm 处进行读取。
Sigma Aldrich -  73530 external link
Application
5-氨基水杨酸是一种适用于 ELISA 分析的过氧化物酶底物。该底物生成棕色的可溶性终产物,该产物可通过分光光度法在 450nm 处读取。加入 3N NaOH 可终止反应,然后在 550nm 处进行读取。
Sigma Aldrich -  09409 external link
Application
5-氨基水杨酸是一种适用于 ELISA 分析的过氧化物酶底物。该底物生成棕色的可溶性终产物,该产物可通过分光光度法在 450nm 处读取。加入 3N NaOH 可终止反应,然后在 550nm 处进行读取。
Sigma Aldrich -  09407 external link
Application
5-氨基水杨酸是一种适用于 ELISA 分析的过氧化物酶底物。该底物生成棕色的可溶性终产物,该产物可通过分光光度法在 450nm 处读取。加入 3N NaOH 可终止反应,然后在 550nm 处进行读取。
Other Notes
Peroxidase substrate suitable for use in ELISA procedures1
Toronto Research Chemicals -  M258100 external link
The active metabolite of Sulfasalazine (S699084). Anti-inflammatory (gastrointestinal).

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Link
  • http://en.wikipedia.org/wiki/Mesalazine
  • Friedman, G., et al.: Am. J. Gastroenterol., 81, 141 (1986)
  • Tursi A., Expert Opin. Pharmacother., 6, 69 (2005)
  • Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 219B, (ir)
  • Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 2, 1121C, (nmr)
  • CRC Atlas of Spectral Data and Physical Constants, b848, (ir, uv)
  • Weil, H. et al., Ber., 1922, 55, 2664, (synth)
  • Drain, D.J. et al., J.C.S., 1949, 1498-1503, (N-Ac)
  • Shavel, J. et al., J. Am. Pharm. Assoc., 1953, 42, 402; CA, 48, 9325
  • Lepri, L. et al., J. Chromatogr., 1974, 88, 331
  • Georgieva, M., Anal. Chim. Acta, 1978, 101, 139
  • Hoult, J.R.S., Drugs, 1986, 32, 18, (rev)
  • Myers, B. et al., Gut, 1987, 28, 196, (metab)
  • Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 8427
  • Dobson, A.J. et al., Acta Cryst. C, 1998, 54, 1632-1634, (cryst struct)
  • Dash, A.K. et al., Anal. Profiles Drug Subst., 1998, 25, 209-242, (rev, pharmacol)
  • Prakash, A. et al., Drugs, 1999, 57, 383-408, (rev)
  • Clemett, D. et al., Drugs, 2000, 59, 929-956
  • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, AMM500
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专利

专利

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