23031-25-6

• 常用中文名：特布他林
• 常用英文名：KWD 2019
• CAS号：23031-25-6
• 分子式：C₁₂H₁₉NO₃
• 分子量：225.28400
• 相关类别： 原料药 呼吸系统用药 平喘药
• 发布时间：2018-03-14 08:00:00
• 更新时间：2024-01-09 17:31:07
• 特布他林是β2-肾上腺素能受体(β2-AR)的短效激动剂。特布他林是班布特罗的活性代谢物,用作支气管扩张剂和预防早产[1][2]。

名称

• 中文名: 特布他林
• 英文名: terbutaline
• 中文别名: 5-(1-羟基-2-叔丁基氨基乙基)苯-1,3-二酚
• 英文别名: 1-(3,5-dihydroxyphenyl)-2-(tert-butylamino)-ethanol; TelMisartan API; SNGP-003-04H08; MICARDIS; [3H]-Telmisartan; 4'-((1,4'-dimethyl-2'-propyl(2,6'-bi-1H-benzimidazol)-1'-yl)methyl)-(1,1'-biphenyl)-2-carboxylic acid; BIBR 277; BIBR 277SE; 4'-[(2-n-Propyl-4-methyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl)-methyl]-2-carboxy-biphenyl; 5-(1-Hydroxy-2-tert-butylamino-ethyl)benzene-1,3-diol; TIMISHATAN; Telmisaran; 5-[2-(tertbutylamino)-1-hydroxyethyl]benzene-1,3-diol; PRITOR; 4'-[[2-n-propyl-4-methyl-6-(1-methylbenzimidazole-2-yl)-benzimidazol-1-yl]methyl]-biphenyl-2-carboxylic acid; [3H]-Terbutaline; EINECS 245-385-8; TU-199; TIMETAZIDINE

物化性质

• 密度: 1.171 g/cm3
• 沸点: 419.2ºC at 760 mmHg
• 熔点: 204-208ºC
• 分子式: C₁₂H₁₉NO₃
• 分子量: 225.28400
• 闪点: 165.3ºC
• 精确质量: 225.13600
• PSA: 72.72000
• LogP: 1.91020
• 蒸汽压: 3.42E-07mmHg at 25°C
• 折射率: 1.4596 (estimate)
• 分子结构:

  1、 摩尔折射率：63.19

  2、 摩尔体积（cm³/mol）：192.2

  3、 等张比容（90.2K）：511.4

  4、 表面张力（dyne/cm）：50.0

  5、 极化率（10-24cm3）：25.05

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:4

  3.氢键受体数量:4

  4.可旋转化学键数量:4

  5.互变异构体数量:5

  6.拓扑分子极性表面积72.7

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:205

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1.性状：结晶无水乙醚结晶

  2.熔点（ºC）：119～122

生物活性

• 描述: 特布他林是β2-肾上腺素能受体(β2-AR)的短效激动剂。特布他林是班布特罗的活性代谢物,用作支气管扩张剂和预防早产[1][2]。
• 相关类别:
  研究领域 >> 内分泌
  信号通路 >> G 蛋白偶联受体/G 蛋白 >> 肾上腺素能受体
• 靶点:

  Beta-2 adrenergic receptor

• 参考文献:

  [1]. Hoffmann C, et al. Comparative pharmacology of human beta-adrenergic receptor subtypes--characterization of stably transfected receptors in CHO cells. Naunyn Schmiedebergs Arch Pharmacol. 2004 Feb;369(2):151-9.

  [2]. Gaudet LM, et al. Effectiveness of terbutaline pump for the prevention of preterm birth. A systematic review and meta-analysis. PLoS One. 2012;7(2):e31679.

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : DN8960000 CHEMICAL NAME : Benzyl alcohol, alpha-((t-butylamino)methyl)-3,5-dihydroxy- CAS REGISTRY NUMBER : 23031-25-6 LAST UPDATED : 199612 DATA ITEMS CITED : 8 MOLECULAR FORMULA : C12-H19-N-O3 MOLECULAR WEIGHT : 225.32 WISWESSER LINE NOTATION : QR CQ EYQ1MX1&1&1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Multiple routes SPECIES OBSERVED : Human - woman DOSE/DURATION : 380 ug/kg TOXIC EFFECTS : Cardiac - other changes REFERENCE : JAMAAP JAMA, Journal of the American Medical Association. (AMA, 535 N. Dearborn St., Chicago, IL 60610) V.1- 1883- Volume(issue)/page/year: 244,692,1980 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Human - man DOSE/DURATION : 714 ug/kg TOXIC EFFECTS : Behavioral - tremor Cardiac - arrhythmias (including changes in conduction) Cardiac - change in rate REFERENCE : NEJMAG New England Journal of Medicine. (Massachusetts Medical Soc., 10 Shattuck St., Boston, MA 02115) V.198- 1928- Volume(issue)/page/year: 300,143,1979 ** REPRODUCTIVE DATA ** TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Multiple routes DOSE : 5660 ug/kg SEX/DURATION : female 32-34 week(s) after conception TOXIC EFFECTS : Reproductive - Effects on Newborn - Apgar score (human only) Reproductive - Effects on Newborn - biochemical and metabolic REFERENCE : JOPDAB Journal of Pediatrics. (C.V. Mosby Co., 11830 Westline Industrial Dr., St. Louis, MO 63141) V.1- 1932- Volume(issue)/page/year: 94,449,1979 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 6 mg/kg SEX/DURATION : female 17-19 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - respiratory system Reproductive - Specific Developmental Abnormalities - other developmental abnormalities REFERENCE : PEREBL Pediatric Research. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1967- Volume(issue)/page/year: 25,617,1989 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 30 mg/kg SEX/DURATION : female 17-19 day(s) after conception TOXIC EFFECTS : Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - Central Nervous System REFERENCE : BRBUDU Brain Research Bulletin. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.1- 1976- Volume(issue)/page/year: 23,263,1989 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 30 mg/kg SEX/DURATION : female 17-19 day(s) after conception TOXIC EFFECTS : Reproductive - Specific Developmental Abnormalities - Central Nervous System Reproductive - Specific Developmental Abnormalities - endocrine system REFERENCE : RCOCB8 Research Communications in Chemical Pathology and Pharmacology. (PJD Pub. Ltd., P.O. Box 966, Westbury, NY 11590) V.1- 1970- Volume(issue)/page/year: 76,269,1992 TYPE OF TEST : TDLo - Lowest published toxic dose ROUTE OF EXPOSURE : Subcutaneous DOSE : 62500 ng/kg SEX/DURATION : female 16-20 day(s) after conception TOXIC EFFECTS : Reproductive - Maternal Effects - other effects REFERENCE : BMMBES Biochemical Medicine and Metabolic Biology. (Academic Press, Inc., Journal Customer Service, POB 6250, Duluth, MN 55802-0250) V.35- 1986- Volume(issue)/page/year: 52,128,1994 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X4191 No. of Facilities: 58 (estimated) No. of Industries: 1 No. of Occupations: 2 No. of Employees: 1405 (estimated) No. of Female Employees: 941 (estimated)

安全

• 危险品运输编码: UN 3077 9
• 海关编码: 2942000000

制备

3,5-二羟基苯甲酸和乙醇在硫酸催化下，回流反应，得到3,5-二羟基苯甲酸乙酯。在碳酸钾存在下3,5-二羟基苯甲酸乙酯和苄基氯，回流20h，用5mlo/L的盐酸或氢氧化钾水解为游离酸，和氯化亚砜一起回流1h，氯化为酰氯，和偶氮甲烷反应使成偶氮乙酰基，和溴化氢作用成为溴乙酰基，接着和叔丁胺回流20h。最后在乙酸存在下催化氢化得到特布他林。

海关

海关编码	2922509090
中文概述	2922509090. 其他氨基醇酚、氨基酸酚及其他含氧基氨基化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件：AB. 最惠国关税:6.5%. 普通关税:30.0%
申报要素	品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
监管条件	A.入境货物通关单 B.出境货物通关单
检验检疫	R.进口食品卫生监督检验 S.出口食品卫生监督检验
Summary	2922509090. other amino-alcohol-phenols, amino-acid-phenols and other amino-compounds with oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%