(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 Summenformel: C₁₀H₁₉NO₄ Molekulargewicht: 217.26 EG-Nummer: 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

Synonyme

(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)

Spezifikationen & Reinheit

≥97%

Anmeldung

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

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 528753411
• Kanonisches Lächeln: 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
• Isomere SMILES: CC(C)(C)OC(=O)N1CCOC[C@@H]1CO
• Molekulargewicht: 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
    • Klasse Oxazinanes
      • Subclass Morpholines
        • Ebene5 Morpholine carboxylic acids and derivatives
          • Ebene6 Morpholine carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Slightly soluble in water.
• Molekulargewicht: 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