2-(3-Amino-2,4,6-Triiodobenzyl)Butanoic Acid 2-(3-氨基-2,4,6-三碘苄基)丁酸

CAS 96-83-3 MFCD00038687

化学结构图

96-83-3
SMILES: CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O

化学属性

Mol. FormulaC11H12I3NO2
Mol. Weight571
Appearance 白色或乳白色粉末。熔点155-157℃。溶于氢氧化钠或碳酸钠溶液、95%乙醇、氯仿或乙醚，不溶于水。几乎无味，略有特殊臭味。
Melting Point150.0 to 156.0 deg-C

别名和识别编码

Chemical Name2-(3-Amino-2,4,6-Triiodobenzyl)Butanoic Acid
MDL NumberMFCD00038687
CAS Number96-83-3
EC Number202-539-9
Synonym 3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropanoic acid choladine Choladine Copanoic IODOPANOIC ACID 2-(3-Amino-2,4,6-triiodobenzyl)butyric acid Cistobil 3-amino-alpha-ethyl-2,4,6-triiodo-hydrocinnamicaci WIN 2011 3-AMINO-ALPHA-ETHYL-2,4,6-TRIIODOHYDROCINNAMIC ACID Iopanoic acid 3-amino-alpha-ethyl-2,4,6-triiodobenzenepropanoicacid COPANOIC Iodopanic acid 3-(3-AMINO-2,4,6-TRIIODOPHENYL)-2-ETHYLPROPIONIC ACID 3-Amino-ethyl-2,4,6-triiodobenaenepropanoicacid 3-[3-AMINO-2,4,6-TRIIODOPHENYL]-2-ETHYLPROPANOIC ACID 2-乙基-3-(3-氨基-2,4,6-三碘苯)丙酸 2-(3-Amino-2,4,6-triiodobenzyl)butyric acid; 2-Ethyl-3-(3-amino-2,4,6-triiodophenyl)propionic acid; 3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropanoic acid 3-amino-alpha-ethyl-2,4,6-triiodo-benzenepropanoicaci 2-(3-AMINO-2,4,6-TRIIODOBENZYL)BUTYRIC ACID Iodopanoic acid 3-Amino-alpha-ethyl-2,4,6-triiodohydrocinnamic acid Teletrast Colepax 碘泛酸 Cholevid JOPANOIC ACID IOPANOIC ACID cholevid 2-Ethyl-3-(3-amino-2,4,6-triiodophenyl)propionic acid cistobil 3-Amino-ethyl-2,4,6-triiodohydrocinnamicacid Bilijodon 三碘氨苯乙基丙酸 beta-(3-Amino-2,4,6-triiodophenyl)-alpha-ethylpropionic acid 碘番酸 2-ETHYL-3-(3-AMINO-2,4,6-TRIIODOPHENYL)PROPIONIC ACID Jopagnost beta-(3-amino-2,4,6-triiodophenyl)-alpha-ethylpropionicacid bilijodon colepax Telepaque
Reaxys-RN2220381
PubChem Substance ID3735
Merck Number5058
Chemical Name Translation2-(3-氨基-2,4,6-三碘苄基)丁酸
Wiswesser Line NotationZR BI DI FI C1Y2&VQ
Beilstein Registry Number2220381
LabNetwork Molecule IDLN00201848
InChIInChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)
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安全信息

RTECSMW5075000
Signal word
Hazard statements
  • H302 Harmful if swallowed 吞食有害
Precautionary statements
  • P264 Wash hands thoroughly after handling. 处理后要彻底洗净双手。
  • P501 Dispose of contents/container to..… 处理内容物/容器.....
  • P301+P312+P330
  • 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。
Safety Statements
  • S22 Do not breathe dust 不要吸入粉尘；
  • S36/37/39 Wear suitable protective clothing, gloves and eye/face protection 穿戴适当的防护服、手套和眼睛/面保护；
  • 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；
Risk Statements
  • R20/21/22 Harmful by inhalation, in contact with skin and if swallowed 吸入、皮肤接触和不慎吞咽有害
GHS Symbol 
TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Human - woman
DOSE/DURATION           : 60 mg/kg
TOXIC EFFECTS :
   Gastrointestinal - nausea or vomiting
   Blood - throm

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - rat
DOSE/DURATION           : 280 mg/kg
TOXIC EFFECTS :
   Behavioral - convulsions or effect on seizure threshold
REFERENCE :
   TXAPA9 Toxicology and Applied Pharmacology.  (Academic Press, Inc., 1 E.
   First St., Duluth, MN 55802) V.1-    1959-  Volume(issue)/page/year:
   14,232,1969

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 6600 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JMCMAR Journal of Medicinal Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intraperitoneal
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 1230 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   NIIRDN Drugs in Japan (Ethical Drugs).  (Yakugyo Jiho Co., Ltd., Tokyo,
   Japan)  Volume(issue)/page/year: -,103,1990

TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 320 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   JMCMAR Journal of Medicinal Chemistry.  (American Chemical Soc.,
   Distribution Office Dept. 223, POB POB 57136, West End Stn., W

TYPE OF TEST            : TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE       : Oral
SPECIES OBSERVED        : Rodent - rat
DOSE                    : 2200 mg/kg
SEX/DURATION            : female 1-22 day(s) after conception
TOXIC EFFECTS :
   Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight
   gain)
REFERENCE :
   ATSUDG Archives of Toxicology, Supplement.  (Springer-Verlag New York, Inc.,
   Service Center, 44 Hartz Way, Secaucus, NJ 07094)  No.1-    1978-
   Volume(issue)/page/year: 7,425,1984

其他信息

  • 图谱信息:碘番酸(96-83-3)质谱(MS) 碘番酸(96-83-3)核磁图( 13 CNMR) 碘番酸(96-83-3)红外图谱(IR2) 碘番酸(96-83-3)红外图谱(IR1) 碘番酸(96-83-3)核磁图( 1 HNMR)
  • 上游原料:铝 --> 二氯乙烷 --> 乙基苯 --> 高岭土 --> 间硝基苯甲醛 --> 铝镍合金 --> 丁酸酐 --> 碘酸 --> 丁酸钠 --> 氢化肉桂酸
  • Sigma Aldrich:96-83-3(sigmaaldrich)
  • 用途一:该品为诊断用药。
  • 方法一:由间硝基苯甲醛（见C7H5NO3，[99-61-6]）经缩合、还原、酸化、碘化而得。1.缩合将正丁酸酐及干燥的正丁酸钠加入干燥的反应锅内，搅拌加热去水分。加入间硝基苯甲醛，在135-140℃下反应7h左右。冷却，放入冰水中析出黑褐色沉淀。甩滤，洗净焦性油，得缩合物粗品。将其溶于稀氨水中，在搅拌下加活性炭的白陶土加热脱色，过滤后滤液用稀硫酸化结晶。甩滤，用水洗涤滤饼，干燥，得间硝基-α-乙基肉桂酸（C11H11NO4），为淡黄色结晶，熔点141-143℃，收率70%以上。2.收还、酸化将间硝基-α-乙基肉桂酸溶于氢氧化钠溶液中，加热至75℃，在搅拌下逐步加入铝镍合金和铝粉，控制温度在80-84℃，加料完毕，继续保温反应0.5h。至达终点后，过滤。滤液用盐酸酸化，析出沉啶，过滤，滤饼即间氨基-α-乙基苯丙酸盐酸盐（C11H15NO2·HCL）。3.碘化在间氨基-α-乙基苯丙酸的水溶液中加二氯乙烷，在搅拌下加入一氯化碘酸溶液反应。得到的粗品用二氯乙烷精制，即得碘番酸。
  • TCI Shanghai:碘番酸 Iopanoic Acid,>;98.0%(T)(96-83-3)
  • MSDS 信息:2-Ethyl-3-(3-amino-2,4,6-triiodophenyl)propionic acid(96-83-3).msds
  • 碘番酸价格(试剂级):更新日期 产品编号 产品名称 包装 价格 2014/06/02 I0300 碘番酸 Iopanoic Acid 5G 1400元 2014/06/02 I0300 碘番酸 Iopanoic Acid 25G 4180元
  • MOL 文件:96-83-3.mol

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