5-bromo-3,4-dihydropyrimidin-4-one

• ChemBase ID: 286930
• Molecular Formular: C4H3BrN2O
• Molecular Mass: 174.98342
• Monoisotopic Mass: 173.94287473
• SMILES: O=c1[nH]cncc1Br
• Canonical SMILES: Brc1cnc[nH]c1=O
• InChI: InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
• InChIKey: CLJIGLPOBRSBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-bromo-3H-pyrimidin-4-one
• Synonyms: 5-Bromopyrimidin-4(3H)-one

Database IDs

• CAS Number: 19808-30-1
• MDL Number: MFCD00223740
• PubChem SID: 180672461
• PubChem CID: 88256

CALCULATED PROPERTIES

• Acid pKa: 10.37938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2677051
• LogD (pH = 7.4): 0.2673077
• Log P: 0.26771092
• Molar Refractivity: 32.4685 cm^3
• Polarizability: 12.10484 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%