(S)-N-Boc-3-(Hydroxymethyl)morpholine - ≥97%, used for An intermediate of BMS-599626, a selective and efficacious inhibitor of human epidermal growth factor receptor 1 and 2 kinases. various applications , CAS No.714971-28-5

CAS: 714971-28-5 Cat. No.: S186204 Fórmula: C₁₀H₁₉NO₄ Peso molecular: 217.26 Número CE: 889-540-3

GRADE & PURITY ≥97%

Synonyms

(S)-3-hydroxymethyl-morpholine-4-carboxylic acid tert-butyl ester | (s)-4-boc-3-hydroxymethyl morpholine | (S)-4-Boc-(3-hydroxymethyl)morpholine | tert-butyl (3S)-3-(hydroxymethyl)morpholine-4-carboxylate | AKOS015916386 | (S)-tert-butyl 3-(hydroxymethyl)

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

(S)-3-hydroxymethyl-morpholine-4-carboxylic acid tert-butyl ester | (s)-4-boc-3-hydroxymethyl morpholine | (S)-4-Boc-(3-hydroxymethyl)morpholine | tert-butyl (3S)-3-(hydroxymethyl)morpholine-4-carboxylate | AKOS015916386 | (S)-tert-butyl 3-(hydroxymethyl)

Especificações e pureza

≥97%

Aplicação

An intermediate of BMS-599626, a selective and efficacious inhibitor of human epidermal growth factor receptor 1 and 2 kinases.

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 528753411
• Sorrisos canónicos: CC(C)(C)OC(=O)N1CCOCC1CO
• IUPAC Name: tert-butyl (3S)-3-(hydroxymethyl)morpholine-4-carboxylate
• InChIKey: AIQSXVGBMCJQAG-QMMMGPOBSA-N
• INCHI: 1S/C10H19NO4/c1-10(2,3)15-9(13)11-4-5-14-7-8(11)6-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1
• SMILES isoméricas: CC(C)(C)OC(=O)N1CCOC[C@@H]1CO
• Peso molecular: 217.26
• Reaxy-Rn: 13675257
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13675257&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Oxazinanes
      • Subclass Morpholines
        • Level5 Morpholine carboxylic acids and derivatives
          • Level6 Morpholine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Morpholine carboxylic acids and derivatives
• Direct Parent: Morpholine carboxylic acids
• Alternative Parents: Carbamate esters Organic carbonic acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine-4-carboxylic acid - Carbamic acid ester - Carbonic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Alcohol - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as morpholine carboxylic acids. These are heterocyclic compounds containing a morpholine ring substituted by one or more carboxylic acid groups.
• 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

Propriedades químicas e físicas

• Solubilidade: Slightly soluble in water.
• Peso molecular: 217.260 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 217.131 Da
• Monoisotopic Mass: 217.131 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 224.000
• 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