Epinephrine Sulfonic Acid - ≥95% , CAS No.26405-77-6

CAS: 26405-77-6 Cat. No.: E1046553 분자식: C₉H₁₃NO₅S 분자량: 247.27 EC 번호: 636-772-6 PubChem CID: 13505616

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

순수함

≥95%

이름과 식별자

정식 스마일

CNCC(C1=CC(=C(C=C1)O)O)S(=O)(=O)O

IUPAC Name

1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanesulfonic acid

InChIKey

TYYGQMPOZGEFQL-UHFFFAOYSA-N

INCHI

1S/C9H13NO5S/c1-10-5-9(16(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9-12H,5H2,1H3,(H,13,14,15)

이성체 SMILES

CNCC(C1=CC(=C(C=C1)O)O)S(=O)(=O)O

PubChem CID

13505616

분자량

247.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenols
      • Subclass Benzenediols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenols
• Subclass: Benzenediols
• Intermediate Tree Nodes: Not available
• Direct Parent: Catechols
• Alternative Parents: Aralkylamines 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Sulfonyls Organosulfonic acids Alkanesulfonic acids Dialkylamines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Catechol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Monocyclic benzene moiety - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary aliphatic amine - Secondary amine - Amine - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
• 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

• 녹는점(°C): >232° C (dec.)
• 분자량: 247.270 g/mol
• XLogP3: -4.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 247.051 Da
• Monoisotopic Mass: 247.051 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 312.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1