5-Pyrimidinemethanol - ≥97% , CAS No.132557-72-3

CAS: 132557-72-3 Cat. No.: T679690 Peso molecular: 239.29 PubChem CID: 11149656

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC1=NC2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O
• IUPAC Name: 2,3,3-trimethylindole-5-sulfonic acid
• InChIKey: HUFDYAIAEFHOKI-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO3S/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7/h4-6H,1-3H3,(H,13,14,15)
• Isómeros SMILES: CC1=NC2=C(C1(C)C)C=C(C=C2)S(=O)(=O)O
• PubChem CID: 11149656
• Peso molecular: 239.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: 1-sulfo,2-unsubstituted aromatic compounds Benzenoids Sulfonyls Organosulfonic acids Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Ketimine - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Imine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Peso molecular: 239.290 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 239.062 Da
• Monoisotopic Mass: 239.062 Da
• Topological Polar Surface Area: 75.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 419.000
• 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