5-(2-bromoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 37166
• Molecular Formular: C6H7BrN2O2
• Molecular Mass: 219.03598
• Monoisotopic Mass: 217.96908947
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCBr
• Canonical SMILES: BrCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H7BrN2O2/c7-2-1-4-3-8-6(11)9-5(4)10/h3H,1-2H2,(H2,8,9,10,11)
• InChIKey: LIOWLIYDHNIKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-bromoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-bromoethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-Bromoethyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 53438-96-3
• MDL Number: MFCD12028113
• PubChem SID: 161000473
• PubChem CID: 25220475

CALCULATED PROPERTIES

• Acid pKa: 9.780373
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.088214144
• LogD (pH = 7.4): 0.08645216
• Log P: 0.08823666
• Molar Refractivity: 42.8906 cm^3
• Polarizability: 16.252752 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false