5-bromo-1,2-dihydropyrimidin-2-one

• ChemBase ID: 10030
• Molecular Formular: C4H3BrN2O
• Molecular Mass: 174.98342
• Monoisotopic Mass: 173.94287473
• SMILES: c1(c[nH]c(=O)nc1)Br
• Canonical SMILES: Brc1cnc(=O)[nH]c1
• InChI: InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
• InChIKey: VTUDATOSQGYWML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-bromo-1H-pyrimidin-2-one
• Synonyms: 5-Bromo-2-pyrimidinone; 5-Bromopyrimidin-2(1H)-one; 5-Bromopyrimidin-2-ol; 5-Bromopyrimidin-2(1H)-one; 5-Bromo-1,2-dihydro-2-oxopyrimidine

Database IDs

• CAS Number: 214290-49-0; 38353-06-9
• MDL Number: MFCD01318956; MFCD00233952
• PubChem SID: 160973337
• PubChem CID: 101494

CALCULATED PROPERTIES

• Acid pKa: 8.810962
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17889917
• LogD (pH = 7.4): 0.16446579
• Log P: 0.17908715
• Molar Refractivity: 32.6881 cm^3
• Polarizability: 12.102995 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%