1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one

• ChemBase ID: 293465
• Molecular Formular: C6H5N3O
• Molecular Mass: 135.1234
• Monoisotopic Mass: 135.0432618
• SMILES: c1c[nH]c2c1c(=O)nc[nH]2
• Canonical SMILES: O=c1nc[nH]c2c1cc[nH]2
• InChI: InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
• InChIKey: FBMZEITWVNHWJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 1H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• Synonyms: 3,7-Dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 3680-71-5
• MDL Number: MFCD08445809
• PubChem SID: 180678996
• PubChem CID: 96194

CALCULATED PROPERTIES

• Acid pKa: 8.051655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4103621
• LogD (pH = 7.4): 0.3288848
• Log P: 0.41152772
• Molar Refractivity: 36.4781 cm^3
• Polarizability: 12.943728 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%