ácido 2,4-dimetilpirrol-3-carboxílico - ≥98% , CAS No.17106-13-7

CAS: 17106-13-7 Cat. No.: D182042 Peso molecular: 139.15

GRADE & PURITY ≥98%

Synonyms

XBPJVSRTTKVMEN-UHFFFAOYSA-N | SB62260 | SY101877 | 2,4-DIMETHYLPYRROLE-3-CARBOXYLIC ACID | AC-30618 | AS-62652 | 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid, AldrichCPR | BDBM50543170 | A3770 | D77678 | 2,4-Dimethylpyrrole-3-carboxylicacid | AKOS006328575 |

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Specifications

Sinónimos

XBPJVSRTTKVMEN-UHFFFAOYSA-N | SB62260 | SY101877 | 2, 4-DIMETHYLPYRROLE-3-CARBOXYLIC ACID | AC-30618 | AS-62652 | 2, 4-Dimethyl-1H-pyrrole-3-carboxylic acid, AldrichCPR | BDBM50543170 | A3770 | D77678 | 2, 4-Dimethylpyrrole-3-carboxylicacid | AKOS006328575 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504762322
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762322
• Sonrisas canónicas: CC1=CNC(=C1C(=O)O)C
• IUPAC Name: 2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• InChIKey: XBPJVSRTTKVMEN-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO2/c1-4-3-8-5(2)6(4)7(9)10/h3,8H,1-2H3,(H,9,10)
• Isómeros SMILES: CC1=CNC(=C1C(=O)O)C
• Peso molecular: 139.15
• Reaxy-Rn: 111943
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=111943&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxylic acids
• Alternative Parents: Substituted pyrroles Vinylogous amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-3-carboxylic acid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrole carboxylic acids. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 139.150 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.063 Da
• Monoisotopic Mass: 139.063 Da
• Topological Polar Surface Area: 53.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 147.000
• 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