5-(2-bromoethyl)-6-hydroxy-1-methyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 37164
• Molecular Formular: C7H9BrN2O2
• Molecular Mass: 233.06256
• Monoisotopic Mass: 231.98473954
• SMILES: n1(c(c(cnc1=O)CCBr)O)C
• Canonical SMILES: BrCCc1cnc(=O)n(c1O)C
• InChI: InChI=1S/C7H9BrN2O2/c1-10-6(11)5(2-3-8)4-9-7(10)12/h4,11H,2-3H2,1H3
• InChIKey: XBLJQDCMMDIVIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoethyl)-6-hydroxy-1-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-(2-bromoethyl)-6-hydroxy-1-methylpyrimidin-2-one
• Synonyms: 5-(2-Bromoethyl)-6-hydroxy-1-methylpyrimidin-2(1H)-one

Database IDs

• MDL Number: MFCD12028112
• PubChem SID: 161000471
• PubChem CID: 25220474

CALCULATED PROPERTIES

• Acid pKa: 7.6945705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6540085
• LogD (pH = 7.4): 0.47858405
• Log P: 0.6567788
• Molar Refractivity: 58.1753 cm^3
• Polarizability: 18.156036 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false