Methyl 3-iodo-4-morpholinobenzoate - ≥95% , CAS No.1131614-73-7

CAS: 1131614-73-7 Cat. No.: M1004012 Formula: C₁₂H₁₄INO₃ Peso molecolare: 347.150

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

COC(=O)C1=CC(=C(C=C1)N2CCOCC2)I

IUPAC Name

methyl 3-iodo-4-morpholin-4-ylbenzoate

InChIKey

PKNNUCZHEQOFGI-UHFFFAOYSA-N

INCHI

1S/C12H14INO3/c1-16-12(15)9-2-3-11(10(13)8-9)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3

Peso molecolare

347.150

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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 Benzoyl derivatives Dialkylarylamines Iodobenzenes Aryl iodides Methyl esters Amino acids and derivatives Dialkyl ethers Monocarboxylic acids and derivatives Azacyclic compounds Oxacyclic compounds Organic oxides Organoiodides Organopnictogen compounds Hydrocarbon derivatives
• 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 - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Methyl ester - Tertiary amine - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Amine - Organoiodide - Aromatic heteromonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 347.150 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 347.002 Da
• Monoisotopic Mass: 347.002 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 268.000
• 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