Mobecarb , CAS No.15518-84-0

CAS: 15518-84-0 Cat. No.: M983503 EC 번호: 239-551-9 PubChem CID: 27362

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1COCCN1CC(=O)OCC(=O)C2=CC=CC=C2
• IUPAC Name: phenacyl 2-morpholin-4-ylacetate
• InChIKey: WIELTBTVQBNULW-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO4/c16-13(12-4-2-1-3-5-12)11-19-14(17)10-15-6-8-18-9-7-15/h1-5H,6-11H2
• 이성체 SMILES: C1COCCN1CC(=O)OCC(=O)C2=CC=CC=C2
• 대체 CAS: 15518-84-0
• PubChem CID: 27362

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Alkyl-phenylketones Benzoyl derivatives Aryl alkyl ketones Alpha-acyloxy ketones Morpholines Trialkylamines Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid ester - Alkyl-phenylketone - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Alpha-acyloxy ketone - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - Carboxylic acid ester - Ketone - Tertiary amine - Tertiary aliphatic amine - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

화학 및 물리적 특성

• 분자량: 263.290 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 263.116 Da
• Monoisotopic Mass: 263.116 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 307.000
• 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