Coryneine - ≥95% , CAS No.7224-66-0

CAS: 7224-66-0 Cat. No.: C1347518 분자식: C₁₁H₁₈NO₂+ 분자량: 196.27

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: C[N+](C)(C)CCC1=CC(=C(C=C1)O)O
• IUPAC Name: 2-(3,4-dihydroxyphenyl)ethyl-trimethylazanium
• InChIKey: VDTBORSEFUUDTP-UHFFFAOYSA-O
• INCHI: 1S/C11H17NO2/c1-12(2,3)7-6-9-4-5-10(13)11(14)8-9/h4-5,8H,6-7H2,1-3H3,(H-,13,14)/p+1
• 분자량: 196.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenols
      • Subclass Benzenediols
        • Level5 Catechols
          • Level6 Catecholamines and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Catechols
• Direct Parent: Catecholamines and derivatives
• Alternative Parents: Phenethylamines Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Tetraalkylammonium salts Organopnictogen compounds Organooxygen compounds Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Catecholamine - Phenethylamine - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Tetraalkylammonium salt - Quaternary ammonium salt - Amine - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as catecholamines and derivatives. These are compounds containing 4-(2-Aminoethyl)pyrocatechol [4-(2-aminoethyl)benzene-1,2-diol] or a derivative thereof formed by substitution.
• External Descriptors: catecholamine

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: 196.270 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 196.134 Da
• Monoisotopic Mass: 196.134 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 1
• Complexity: 177.000
• 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