Ethyl n-boc-2-thiomorpholinecarboxylate - ≥95% , CAS No.1346597-50-9

CAS: 1346597-50-9 Cat. No.: E181245 Summenformel: C₁₂H₂₁NO₄S Molekulargewicht: 275.4 EG-Nummer: 878-729-6

GRADE & PURITY ≥95%

Synonyms

Ethyl N-Boc-2-thiomorpholinecarboxylate|1346597-50-9|4-tert-Butyl 2-ethyl thiomorpholine-2,4-dicarboxylate|MFCD20134213|4-O-tert-butyl 2-O-ethyl thiomorpholine-2,4-dicarboxylate|EthylN-Boc-2-thiomorpholinecarboxylate|AMY20509|WDC59750|AKOS022183189|AS-319

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

Ethyl N-Boc-2-thiomorpholinecarboxylate | 1346597-50-9 | 4-tert-Butyl 2-ethyl thiomorpholine-2,4-dicarboxylate | MFCD20134213 | 4-O-tert-butyl 2-O-ethyl thiomorpholine-2,4-dicarboxylate | EthylN-Boc-2-thiomorpholinecarboxylate | AMY20509 | WDC59750 | AKOS022183189 | AS-319

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)C1CN(CCS1)C(=O)OC(C)(C)C
• IUPAC Name: 4-O-tert-butyl 2-O-ethyl thiomorpholine-2,4-dicarboxylate
• InChIKey: AULIHHKCGONFAV-UHFFFAOYSA-N
• INCHI: 1S/C12H21NO4S/c1-5-16-10(14)9-8-13(6-7-18-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3
• Isomere SMILES: CCOC(=O)C1CN(CCS1)C(=O)OC(C)(C)C
• Molekulargewicht: 275.4
• Reaxy-Rn: 49751285
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=49751285&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Thiazinanes
      • Subclass Thiomorpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Thiazinanes
• Subclass: Thiomorpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiomorpholine carboxylic acids and derivatives
• Alternative Parents: Carbamate esters Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylthioethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiomorpholine-4-carboxylic acid - Thiomorpholine-2-carboxylic acid - Carbamic acid ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Thioether - Dialkylthioether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as thiomorpholine carboxylic acids and derivatives. These are heterocyclic compounds containing a thiomorpholine ring substituted by one or more carboxylic acid groups (or derivative thereof). Thiomorpholine a six-membered aliphatic ring containing one nitrogen atom and one sulfur atom at positions 1 and 4 respectively, and four carbon atoms.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 275.370 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 275.119 Da
• Monoisotopic Mass: 275.119 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 314.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1