Acefylline 茶碱乙酸

CAS 652-37-9 MFCD00022832

化学结构图

652-37-9
SMILES: Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O

化学属性

Mol. FormulaC9H10N4O4
Mol. Weight238.20
Melting Point270-272 °C
TSCANo
Density1.651
Boiling Point555.7 °C at 760 mmHg

别名和识别编码

Chemical NameTheophylline-7-acetic Acid
CAS Number652-37-9
Synonym Acefylline {LY} Acefylline acefylline acefylline, sodium salt acephylline theophylline-7-acetic acid {} {LY} Acefylline {} {} {LY} Acefylline {} {} {} {LY} Acefylline {} {} {} {} {LY} Acefylline {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {} {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} Acefylline {} {} {} {} {} {} {} {} {}
MDL NumberMFCD00022832
PubChem Substance ID69550
Beilstein Registry Number279221
EC Number211-490-2
Merck Number24
Alfabeta NameDIMETHYLDIOXOTETRAHYDROPURINYLACETICACID H1326123677()---------,,,,,
Chemical Name Translation茶碱乙酸
Reaxys-RN279221
LabNetwork Molecule IDLN00183579
InChIInChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
Canonical SMILESO=C(O)CN1C=NC(N(C)C(N2C)=O)=C1C2=O
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分类

  • {SNA} Bioactive Small Molecule Alphabetical Index, Building Blocks, Chemical Synthesis, Heterocyclic Building Blocks, Purines, T, 生物活性小分子, 细胞生物学
  • Bases & Related Reagents
  • {SNA} Bioactive
  • Nucleotides
  • {SNA} Building Blocks, Chemical Synthesis, Heterocyclic Building Blocks, Purines
  • Heterocycles
  • Pharmaceuticals
  • {SNA} Bioactive Small Molecules, Building Blocks, Cell Biology, Chemical Synthesis, Heterocyclic Building Blocks, Purines, T
  • Intermediates & Fine Chemicals
  • {SNA} Building Blocks, Chemical Synthesis, Heterocyclic Building Blocks, Purines, T, 生物活性小分子, 细胞生物学

产品应用

  • A xanthine derivative with bronchodilator activity. Typically combined as salt component with other medications such as Ambroxol to treat bronchial and pulmonary diseases.

相关文献及参考

  • [2]. Méchin MC, et, al. Acefylline activates filaggrin deimination by peptidylarginine deiminases in the upper epidermis. J Dermatol Sci. 2016 Feb;81(2):101-6.
  • Bruno-Blanch, L., et al.: Bioorg. Med. Chem. Lett., 13, 2749 (2003),
  • Foppoli, A., et al.: J. Pharm. Sci., 96, 1139(2007),
  • Kim, S., et al.: J. Med. Chem., 45, 2131 (2002),
  • Merck: 14,24
  • Merck: 14,24 Beilstein: 26,IV,2386
  • [1]. Ferretti C, et al. Inhibitory effect of theophylline, theophylline-7-acetic acid, ambroxol and ambroxol-theophylline-7-acetate on rat lung cAMP phosphodiesterase isoenzymes. Int J Tissue React. 1992;14(1):31-6.
  • [1]. Ferretti C, et al. Inhibitory effect of theophylline, theophylline-7-acetic acid, ambroxol and ambroxol-theophylline-7-acetate on rat lung cAMP phosphodiesterase isoenzymes. Int J Tissue React. 1992;14(1):31-6.
  • [2]. Méchin MC, et, al. Acefylline activates filaggrin deimination by peptidylarginine deiminases in the upper epidermi

安全信息

WGK Germany2
GHS Symbol
Precautionary statements
  • P261 Avoid breathing dust/fume/gas/mist/vapours/spray. 避免吸入粉尘/烟/气体/烟雾/蒸汽/喷雾。
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P264+P265
  • P270 Do not eat, drink or smoke when using this product. 使用本产品时不要吃东西，喝水或吸烟。
  • P271 Use only outdoors or in a well-ventilated area.? 只能在室外或通风良好的地方使用。
  • P280 Wear protective gloves/protective clothing/eye protection/face protection. 戴防护手套/防护服/眼睛的保护物/面部保护物。
  • P301+P312
  • P301+P312+P330
  • P301+P317
  • P302+P352
  • P302+P352+P332+P313+P362+P364
  • P304+P340
  • P305+P351+P338
  • P305+P351+P338+P337+P313
  • P312 Call a POISON CENTER or doctor/physician if you feel unwell. 如果你感觉不适，呼叫解毒中心或医生/医师。
  • P319
  • P321 Specific treatment (see … on this label). 具体治疗（见本标签上的）。
  • P330 Rinse mouth. 漱口
  • P332+P313
  • P332+P317
  • P337+P313
  • P337+P317
  • P362 Take off contaminated clothing and wash before reuse. 脱掉污染的衣服，清洗后方可重新使用
  • P362+P364
  • P403+P233
  • P405 Store locked up. 上锁保管。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
Hazard statements
  • H302 Harmful if swallowed 吞食有害
  • H315 Causes skin irritation 会刺激皮肤
  • H319 Causes serious eye irritation 严重刺激眼睛
  • H335 May cause respiratory irritation 可能导致呼吸道刺激
RTECSUO7451300
Signal word Warning
Personal Protective Equipment dust mask type N95 (US), Eyeshields, Gloves
Safety Statements
  • S36 Wear suitable protective clothing 穿戴适当的防护服；
  • S26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 眼睛接触后，立即用大量水冲洗并征求医生意见；
  • S36/37 Wear suitable protective clothing and gloves 穿戴适当的防护服和手套；
Risk Statements
  • R36/37/38 Irritating to eyes, respiratory system and skin 对眼睛、呼吸系统和皮肤有刺激性
  • R22 Harmful if swallowed 吞咽有害
Hazard Codes Xi
Warnings IRRITANT 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : >5 gm/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   USXXAM United States Patent Document.  (U.S. Patent Office, Box 9,
   Washington, DC 20231)  Volume(issue)/page/year: #4035366

{haz

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 2733 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JPETAB Journal of Pharmacology and Experimental Therapeutics.  (Williams &
   Wilkins Co., 428 E. Preston St., Baltimore, MD 21202)  V.1-    1909/10-
   Volume(issue)/page/year: 116,343,1956

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1180 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JPETAB Journal of Pharmacology and Experimental Therapeutics.  (Williams &
   Wilkins Co., 428 E. Preston St., Baltimore, MD 21202)  V.1-    1909/10-
   Volume(issue)/page/year: 116,343,1956

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : >500 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   USXXAM United States Patent Document.  (U.S. Patent Office, Box 9,
   Washington, DC 20231)  Volume(issue)/page/year: #4035366

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION

Storage condition 2-8°C {LY} 2-8°C {} {LY} 2-8°C {} {} {LY} 2-8°C {} {} {} {LY} 2-8°C {} {} {} {} {LY} 2-8°C {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {LY} 2-8°C {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} { {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {} {}

其他信息

  • Sigma Aldrich:652-37-9(sigmaaldrich)
  • MOL 文件:652-37-9.mol
  • 茶碱乙酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2010/05/25 A11473 茶碱 -7-乙酸, 98% Theophylline-7-acetic acid, 98% 500g 3234元 2010/05/25 A11473 茶碱 -7-乙酸, 98% Theophylline-7-acetic acid, 98% 25g 272元 2010/05/25 A11473 茶碱 -7-乙酸, 98% Theophylline-7-acetic acid, 98% 100g 763元
  • Alfa Aesar:茶碱-7-乙酸,98% Theophylline-7-acetic acid, 98%(652-37-9)

系列性分类

  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Purines 嘌呤
  1. Chemical Synthesis 化学合成
  2. Building Blocks 合成砌块
  3. Heterocyclic Building Blocks 杂环合成砌块
  4. Purines 嘌呤
  1. Medical Research Areas
  2. GPCR & G Protein
  3. Adenosine Receptor  (腺苷受体)
  1. Medical Research Areas
  2. Metabolism
  3. Phosphodiesterase (PDE)  (磷酸二酯酶)

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