5-tert-Butyl 2-ethyl 6,7-dihydrothiazolo[5,4-c]pyridine-2,5(4H)-dicarboxylate - ≥97% , CAS No.1053656-51-1

CAS: 1053656-51-1 Cat. No.: T189514 Molecular Weight: 312.39 PubChem CID: 45489909

GRADE & PURITY ≥97%

Synonyms

1053656-51-1 | 5-TERT-BUTYL 2-ETHYL 6,7-DIHYDROTHIAZOLO[5,4-C]PYRIDINE-2,5(4H)-DICARBOXYLATE | 5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate | Ethyl 5-Boc-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxylate

Shipped In

Normal

Specifications

Synonyms

1053656-51-1 | 5-TERT-BUTYL 2-ETHYL 6, 7-DIHYDROTHIAZOLO[5, 4-C]PYRIDINE-2, 5(4H)-DICARBOXYLATE | 5-O-tert-butyl 2-O-ethyl 6, 7-dihydro-4H-[1, 3]thiazolo[5, 4-c]pyridine-2, 5-dicarboxylate | Ethyl 5-Boc-4, 5, 6, 7-tetrahydrothiazolo[5, 4-c]pyridine-2-carboxylate

Specifications & Purity

≥97%

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=NC2=C(S1)CN(CC2)C(=O)OC(C)(C)C
• IUPAC Name: 5-O-tert-butyl 2-O-ethyl 6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2,5-dicarboxylate
• InChIKey: ZCUHIQJCEMMTLK-UHFFFAOYSA-N
• INCHI: 1S/C14H20N2O4S/c1-5-19-12(17)11-15-9-6-7-16(8-10(9)21-11)13(18)20-14(2,3)4/h5-8H2,1-4H3
• Isomeric SMILES: CCOC(=O)C1=NC2=C(S1)CN(CC2)C(=O)OC(C)(C)C
• PubChem CID: 45489909
• Molecular Weight: 312.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: Heteroaromatic compounds Carbamate esters Tertiary amines Carboxylic acid esters Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - Carbamic acid ester - Heteroaromatic compound - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Amine - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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

Chemical and Physical Properties

• Molecular Weight: 312.390 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 312.114 Da
• Monoisotopic Mass: 312.114 Da
• Topological Polar Surface Area: 97.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 410.000
• 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