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

• ChemBase ID: 67076
• Molecular Formular: C6H4BrN3O
• Molecular Mass: 214.01946
• Monoisotopic Mass: 212.95377376
• SMILES: c1nc2c(c(=O)[nH]1)c(c[nH]2)Br
• Canonical SMILES: Brc1c[nH]c2c1c(=O)[nH]cn2
• InChI: InChI=1S/C6H4BrN3O/c7-3-1-8-5-4(3)6(11)10-2-9-5/h1-2H,(H2,8,9,10,11)
• InChIKey: XJUAXRSIRZNYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-bromo-3H,7H-pyrrolo[2,3-d]pyrimidin-4-one
• Synonyms: 5-Bromo-3,7-dihydro-4H-pyrrolo-[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 22276-97-7
• PubChem SID: 162032812
• PubChem CID: 276404

CALCULATED PROPERTIES

• Acid pKa: 9.684664
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.66160554
• LogD (pH = 7.4): 0.6608115
• Log P: 0.66266954
• Molar Refractivity: 44.5343 cm^3
• Polarizability: 15.785366 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%