4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid - ≥98% , CAS No.137281-39-1

CAS: 137281-39-1 Cat. No.: A151697 Peso molecular: 298.3 Número EC: 682-744-1

GRADE & PURITY ≥98%

Synonyms

4-(2-{2-amino-4-oxo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoic acid | 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid | 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]-Benzoic Acid | Benzo

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-(2-{2-amino-4-oxo-3H, 4H, 7H-pyrrolo[2, 3-d]pyrimidin-5-yl}ethyl)benzoic acid | 4-[2-(2-Amino-4, 7-dihydro-4-oxo-3H-pyrrolo[2, 3-d]pyrimidin-5-yl)ethyl]benzoic Acid | 4-[2-(2-Amino-4, 7-dihydro-4-oxo-3H-pyrrolo[2, 3-d]pyrimidin-5-yl)ethyl]-Benzoic Acid | Benzo

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488202846
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202846
• Sonrisas canónicas: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)O
• IUPAC Name: 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid
• InChIKey: AIZPFZIKHIJCQX-UHFFFAOYSA-N
• INCHI: 1S/C15H14N4O3/c16-15-18-12-11(13(20)19-15)10(7-17-12)6-3-8-1-4-9(5-2-8)14(21)22/h1-2,4-5,7H,3,6H2,(H,21,22)(H4,16,17,18,19,20)
• Isómeros SMILES: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)O
• CAS alternativo: 137281-39-1
• Peso molecular: 298.3
• Reaxy-Rn: 6153680
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6153680&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolopyrimidines
• Subclass: Pyrrolo[2,3-d]pyrimidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolo[2,3-d]pyrimidines
• Alternative Parents: Benzoic acids Benzoyl derivatives Pyrimidones Aminopyrimidines and derivatives Substituted pyrroles Vinylogous amides Heteroaromatic compounds Amino acids Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoic acid - Pyrrolo[2,3-d]pyrimidine - Benzoyl - Aminopyrimidine - Pyrimidone - Monocyclic benzene moiety - Pyrimidine - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Amino acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Primary amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrrolo[2,3-d]pyrimidines. These are aromatic heteropolycyclic compounds containing a pyrrolo[2,3-d]pyrimidine ring system, which is an pyrrolopyrimidine isomers having the 3 ring nitrogen atoms at the 1-, 5-, and 7-positions.
• 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

• Solubilidad: Slightly soluble in Dimethylformamide
• Peso molecular: 298.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 298.107 Da
• Monoisotopic Mass: 298.107 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 485.000
• 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