Ethyl 6-Boc-2-amino-4,7-dihydro-5H-thieno[2,3-c]pyridine-3-carboxylate - ≥97% , CAS No.193537-14-3

CAS: 193537-14-3 Cat. No.: A132053 Molecular Weight: 326.42 EC Number: 674-525-4

GRADE & PURITY ≥97%

Synonyms

6-tert-Butyl 3-ethyl 2-amino-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate | AKOS005133028 | BDBM50304463 | SCHEMBL938054 | 6-tert-butyl 3-ethyl 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3,6-dicarboxylate | 6-t-butyl 3-ethyl 2-amino-4,5-dihydroth

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

6-tert-Butyl 3-ethyl 2-amino-4, 5-dihydrothieno[2, 3-c]pyridine-3, 6(7H)-dicarboxylate | AKOS005133028 | BDBM50304463 | SCHEMBL938054 | 6-tert-butyl 3-ethyl 2-amino-4H, 5H, 6H, 7H-thieno[2, 3-c]pyridine-3, 6-dicarboxylate | 6-t-butyl 3-ethyl 2-amino-4, 5-dihydroth

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)OC(C)(C)C)N
• IUPAC Name: 6-O-tert-butyl 3-O-ethyl 2-amino-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
• InChIKey: XSXVOVXVHBSSSN-UHFFFAOYSA-N
• INCHI: 1S/C15H22N2O4S/c1-5-20-13(18)11-9-6-7-17(8-10(9)22-12(11)16)14(19)21-15(2,3)4/h5-8,16H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1=C(SC2=C1CCN(C2)C(=O)OC(C)(C)C)N
• Molecular Weight: 326.42
• Reaxy-Rn: 9280150
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9280150&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyridines
• Alternative Parents: 3,4,5-trisubstituted-2-aminothiophenes Thiophene carboxylic acids and derivatives Vinylogous amides Heteroaromatic compounds Carbamate esters Organic carbonic acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyridine - 3,4,5-trisubstituted-2-aminothiophene - Thiophene carboxylic acid or derivatives - 2-aminothiophene - Heteroaromatic compound - Thiophene - Vinylogous amide - Carbamic acid ester - Amino acid or derivatives - Carboxylic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 326.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 326.13 Da
• Monoisotopic Mass: 326.13 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 438.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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