Epigoitrin - 10mM in DMSO , CAS No.1072-93-1

CAS: 1072-93-1 Cat. No.: E420520 Molecular Weight: 129.18

GRADE & PURITY 10mM in DMSO

Synonyms

Epigoitrin|1072-93-1|D-Goitrin|Goitrine|(R)-Goitrin|(r)-5-vinyloxazolidine-2-thione|2-Oxazolidinethione, 5-vinyl-, (R)-|Ethyl-p-methoxycinnamate|C5H7NOS|(R)-5-Ethenyl-2-oxazolidinethione|Goitrin|BA 51-090278|2-Oxazolidinethione, 5-ethenyl-, (R)-|2-Oxazoli

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

Epigoitrin | 1072-93-1 | D-Goitrin | Goitrine | (R)-Goitrin | (r)-5-vinyloxazolidine-2-thione | 2-Oxazolidinethione, 5-vinyl-, (R)- | Ethyl-p-methoxycinnamate | C5H7NOS | (R)-5-Ethenyl-2-oxazolidinethione | Goitrin | BA 51-090278 | 2-Oxazolidinethione, 5-ethenyl-, (R)- | 2-Oxazoli

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical Smiles: C=CC1CNC(=S)O1
• IUPAC Name: (5R)-5-ethenyl-1,3-oxazolidine-2-thione
• InChIKey: UZQVYLOFLQICCT-SCSAIBSYSA-N
• INCHI: 1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)/t4-/m1/s1
• Isomeric SMILES: C=C[C@@H]1CNC(=S)O1
• Molecular Weight: 129.18
• Reaxy-Rn: 108470
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=108470&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azolidines
      • Subclass Oxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azolidines
• Subclass: Oxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolidines
• Alternative Parents: Thiocarbamic acid esters Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiocarbamic acid ester - Oxazolidine - Thiocarbamic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxazolidines. These are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds.
• 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)

DBH Tchem Dopamine beta-hydroxylase (131 Activities)

Discover Target: DBH

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 129.180 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 129.025 Da
• Monoisotopic Mass: 129.025 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 124.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Bolu Sun, Chengyang Gao, Lin Yang, Hongxia Shi, Lei Kan, Quhuan Ma, Xiaofeng Shi.  (2022)  A Novel Molecularly Imprinted Electrochemical Sensor Based on PANI@GO for Highly Sensitive and Selective Analysis of Trace Epigoitrin.  JOURNAL OF THE ELECTROCHEMICAL SOCIETY,  169  (8): (087506).  [PMID:] [10.1149/1945-7111/ac8508]

2. Luo Zhuo, Liu Li-Fang, Wang Xiao-Hua, Li Wen, Jie Chong, Chen Huan, Wei Fan-Qin, Lu Dan-Hua, Yan Chang-Yu, Liu Bo, Kurihara Hiroshi, Li Yi-Fang, He Rong-Rong.  (2019)  Epigoitrin, an Alkaloid From Isatis indigotica, Reduces H1N1 Infection in Stress-Induced Susceptible Model in vivo and in vitro.  Frontiers in Pharmacology,      [PMID:30792656] [10.3389/fphar.2019.00078]