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 Molecular Weight: 298.3 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202846
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202846
• Canonical Smiles: 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)
• Isomeric SMILES: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)O
• Alternate CAS: 137281-39-1
• Molecular Weight: 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
    • Class Pyrrolopyrimidines
      • Subclass Pyrrolo[2,3-d]pyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Slightly soluble in Dimethylformamide
• Molecular Weight: 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