(2E)-3-[4-(morpholin-4-yl)phenyl]prop-2-enoic acid - ≥98% , CAS No.1430398-57-4

CAS: 1430398-57-4 Cat. No.: E1307311 분자식: C₁₃H₁₅NO₃ 분자량: 233.26

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

순수함

≥98%

이름과 식별자

• 정식 스마일: C1COCCN1C2=CC=C(C=C2)/C=C/C(=O)O
• IUPAC Name: (E)-3-(4-morpholin-4-ylphenyl)prop-2-enoic acid
• InChIKey: PTIOADUSEPAKPX-ZZXKWVIFSA-N
• INCHI: 1S/C13H15NO3/c15-13(16)6-3-11-1-4-12(5-2-11)14-7-9-17-10-8-14/h1-6H,7-10H2,(H,15,16)/b6-3+
• 분자량: 233.26

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: Cinnamic acids Styrenes Dialkylarylamines Aniline and substituted anilines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid - Cinnamic acid or derivatives - Phenylmorpholine - Styrene - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Amino acid or derivatives - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organopnictogen compound - Hydrocarbon derivative - Amine - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - 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: 233.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 233.105 Da
• Monoisotopic Mass: 233.105 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 276.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1