5H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 165474
• Molecular Formular: C6H5N3
• Molecular Mass: 119.124
• Monoisotopic Mass: 119.04834718
• SMILES: c1ncc2c(n1)N=CC2
• Canonical SMILES: C1=Nc2c(C1)cncn2
• InChI: InChI=1S/C6H5N3/c1-2-8-6-5(1)3-7-4-9-6/h2-4H,1H2
• InChIKey: NUTIPMCDNFPBQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 5H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 5H-Pyrrolo[2,3-d]pyrimidine; 7-Deazapurine

Database IDs

• CAS Number: 18549-65-0
• PubChem SID: 162259607
• PubChem CID: 4154794

CALCULATED PROPERTIES

• Acid pKa: 11.641419
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31178254
• LogD (pH = 7.4): 0.3118122
• Log P: 0.31183776
• Molar Refractivity: 36.1056 cm^3
• Polarizability: 12.207542 Å^3
• Polar Surface Area: 38.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Orange Powder
• Melting Point: 131-132°C