Ethyl 3-iodo-4-morpholinobenzoate - ≥95% , CAS No.1131614-88-4

CAS: 1131614-88-4 Cat. No.: E1284865 분자식: C₁₃H₁₆INO₃ 분자량: 361.17

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

순수함

≥95%

이름과 식별자

• 정식 스마일: CCOC(=O)C1=CC(=C(C=C1)N2CCOCC2)I
• IUPAC Name: ethyl 3-iodo-4-morpholin-4-ylbenzoate
• InChIKey: HAEHRAFXUFJNFS-UHFFFAOYSA-N
• INCHI: 1S/C13H16INO3/c1-2-18-13(16)10-3-4-12(11(14)9-10)15-5-7-17-8-6-15/h3-4,9H,2,5-8H2,1H3
• 분자량: 361.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: 3-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Benzoic acid esters Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Iodobenzenes Aryl iodides Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers Organopnictogen compounds Organoiodides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Iodobenzene - Benzenoid - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organoiodide - Organohalogen compound - Organic oxide - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 361.170 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 361.017 Da
• Monoisotopic Mass: 361.017 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 281.000
• 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