N-boc-2-thiomorpholinecarboxylate d'éthyle - ≥95% , CAS No.1346597-50-9

CAS: 1346597-50-9 Cat. No.: E181245 Formule: C₁₂H₂₁NO₄S Poids moléculaire: 275.4 Numéro CE: 878-729-6

GRADE & PURITY ≥95%

Synonyms

N-Boc-2-thiomorpholinecarboxylate d'éthyle|1346597-50-9|4-tert-butyl 2-éthyl thiomorpholine-2,4-dicarboxylate|MFCD20134213|4-O-tert-butyl 2-O-éthyl thiomorpholine-2,4-dicarboxylate|EthylN-Boc-2-thiomorpholinecarboxylate|AMY20509|WDC59750|AKOS022183189|AS-

Storage

Température ambiante

Shipped In

Normal

Specifications

Synonymes

N-Boc-2-thiomorpholinecarboxylate d'éthyle | 1346597-50-9 | 4-tert-butyl 2-éthyl thiomorpholine-2,4-dicarboxylate | MFCD20134213 | 4-O-tert-butyl 2-O-éthyl thiomorpholine-2,4-dicarboxylate | EthylN-Boc-2-thiomorpholinecarboxylate | AMY20509 | WDC59750 | AKOS022183189 | AS-

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Température ambiante

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: 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
• Isomères SMILES: CCOC(=O)C1CN(CCS1)C(=O)OC(C)(C)C
• Poids moléculaire: 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
    • Classe Thiazinanes
      • Subclass Thiomorpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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