Terbutaline solution - analytical standard, 1.00mg/ml in methanol , CAS No.23031-32-5

CAS: 23031-32-5 Cat. No.: T121759 Formula: C₁₂H₁₉NO₃·1/2H₂SO₄ Molecular Weight: 274.32 EC Number: 245-386-3 PubChem CID: 441334

GRADE & PURITY Analytical standard, 1.00mg/ml in methanol

Synonyms

Sulfacyl sodium salt | bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol); sulfuric acid | CAS-23031-32-5 | Tox21_110602_1 | Bretine | NCGC00261811-01 | E1015 | NSC-757336 | Terbutaline (sulfate) | 1,3-Benzenediol, 5-(2-((1,1-dimethylethyl)amino)

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Sulfacyl sodium salt | bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol); sulfuric acid | CAS-23031-32-5 | Tox21_110602_1 | Bretine | NCGC00261811-01 | E1015 | NSC-757336 | Terbutaline (sulfate) | 1,3-Benzenediol, 5-(2-((1,1-dimethylethyl)amino)

Specifications & Purity

analytical standard, 1.00mg/ml in methanol

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O.CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O
• IUPAC Name: 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;sulfuric acid
• InChIKey: KFVSLSTULZVNPG-UHFFFAOYSA-N
• INCHI: 1S/2C12H19NO3.H2O4S/c2*1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;1-5(2,3)4/h2*4-6,11,13-16H,7H2,1-3H3;(H2,1,2,3,4)
• Isomeric SMILES: CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O.CC(C)(C)NCC(C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O
• WGK Germany: 3
• RTECS: DN9000000
• PubChem CID: 441334
• Molecular Weight: 274.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Resorcinols
• Alternative Parents: Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organic sulfate salts Benzene and substituted derivatives Organic sulfuric acids and derivatives Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Not available
• Substituents: Resorcinol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Organic sulfate salt - Organic sulfuric acid or derivatives - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Aromatic alcohol - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as resorcinols. These are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

BLM Tchem Bloom syndrome protein (4248 Activities)

Discover Target: BLM

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MPHOSPH8 Tbio M-phase phosphoprotein 8 (656 Activities)

Discover Target: MPHOSPH8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 548.600 g/mol
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 8
• Exact Mass: 548.24 Da
• Monoisotopic Mass: 548.24 Da
• Topological Polar Surface Area: 228.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 286.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Shuyan Xiao, Liang Sun, Mingqin Kang, Zhongping Dong.  (2022)  A label-free aptasensor for clenbuterol detection based on fluorescence resonance energy transfer between graphene oxide and rhodamine B.  RSC Advances,  12  (50): (32737-32743).  [PMID:36425698] [10.1039/D2RA06260G]

2. Shuyu Ouyang, Dachuan Zhang, Tengfei Zhu, Shuting Yu, Wunier, Qian-Nan Hu, Yingying Le.  (2021)  Development of 3D-QSAR models for predicting the activities of chemicals to stimulate muscle growth via β2-adrenoceptor.  TOXICOLOGY IN VITRO,      [PMID:34601065] [10.1016/j.tiv.2021.105251]

3. Hui Xu, Zijie Feng, Yingxiang Du.  (2019)  Synthesis, application and molecular modeling study of ionic liquid functionalized lactobionic acid, 3-methyl-1-(3-sulfopropyl)-1H-imidazol-3-ium lactobionate, as a chiral selector in capillary electrophoresis.  ANALYST,  145  (3): (1025-1032).  [PMID:31832629] [10.1039/C9AN02009H]

4. Yufeng Zhou, Haijiao Zheng, Jiutong Ma, Qiong Jia.  (2017)  Preparation of a polymer monolith modified with delaminated layered double hydroxides for the microextraction of β-agonists.  JOURNAL OF SEPARATION SCIENCE,  40  (7): (1548-1555).  [PMID:28181395] [10.1002/jssc.201601324]

5. Fan Zhang, Miaomiao Chen, Haiqing Zhang, Huayu Xiong, Wei Wen, Xiuhua Zhang, Shengfu Wang.  (2017)  Fluorescence suppression of MPA stabilized CdTe QDs for direct determination of propranolol.  Analytical Methods,  9  (6): (929-936).  [PMID:] [10.1039/C6AY02711C]

6. Sovichea Lay, Hai-ning Yu, Bao-xiang Hu, Sheng-rong Shen.  (2016)  Molecularly imprinted polymers as the extracted sorbents of clenbuterol ahead of liquid chromatographic determination.  Journal of Zhejiang University-SCIENCE B,      [PMID:27256680] [10.1631/jzus.B1500225]

7. Wang Peng, Liu Gengsheng, Sun Guifen, Meng Chuizhou, Shen Guozhen, Li Yang.  (2024)  An Integrated Bifunctional Pressure‒Temperature Sensing System Fabricated on a Breathable Nanofiber and Powered by Rechargeable Zinc–Air Battery for Long-Term Comfortable Health Care Monitoring.  Advanced Fiber Materials,      [PMID:] [10.1007/s42765-024-00398-5]

8. Lili Xu, Jianli Nan, Songxue Han, Zhixuan Yu, Shuangli Wu, Youxing Fang, Shaojun Dong.  (2024)  High-Valence Mn MOF Inspired by Laccase Mediators Enables Versatile Nature-Mimicking Catalysis.  Small,      [PMID:39363691] [10.1002/smll.202405293]

9. Yingnan Liu, Yaqing Xiao, Min Yu, Yuanyuan Cao, Fan Li, Pei Jia, Du Guo, Xinyu Sun, Li Wang.  (2020)  Ratiometric Fluorescent Probe Based on Diazotization-Coupling Reaction for Determination of Clenbuterol.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:32857511] [10.1021/acs.jafc.0c03832]