7-bromo-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one

• ChemBase ID: 67044
• Molecular Formular: C6H4BrN3O
• Molecular Mass: 214.01946
• Monoisotopic Mass: 212.95377376
• SMILES: c1[nH]c2c(c(=O)n1)[nH]cc2Br
• Canonical SMILES: Brc1c[nH]c2c1[nH]cnc2=O
• InChI: InChI=1S/C6H4BrN3O/c7-3-1-8-5-4(3)9-2-10-6(5)11/h1-2,8H,(H,9,10,11)
• InChIKey: HNQUXIMIIVPBPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-1H,4H,5H-pyrrolo[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 7-bromo-1H,5H-pyrrolo[3,2-d]pyrimidin-4-one
• Synonyms: 7-Bromo-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one; 7-Bromo-1,5-dihydro-4H-pyrrolo-[3,2-d]pyrimidin-4-one

Database IDs

• CAS Number: 93587-23-6
• MDL Number: MFCD09999206
• PubChem SID: 162032780
• PubChem CID: 13302377

CALCULATED PROPERTIES

• Acid pKa: 8.705747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0107332
• LogD (pH = 7.4): 0.991093
• Log P: 1.0109905
• Molar Refractivity: 44.7251 cm^3
• Polarizability: 15.963072 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+%