ethyl 6-(bromomethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase ID: 246928
• Molecular Formular: C8H11BrN2O3
• Molecular Mass: 263.08854
• Monoisotopic Mass: 261.99530422
• SMILES: C1(=C(NC(=O)NC1)CBr)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(CBr)NC(=O)NC1
• InChI: InChI=1S/C8H11BrN2O3/c1-2-14-7(12)5-4-10-8(13)11-6(5)3-9/h2-4H2,1H3,(H2,10,11,13)
• InChIKey: XCSPAPSTDLJWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-(bromomethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-(bromomethyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
• Synonyms: ethyl 6-(bromomethyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Database IDs

• CAS Number: 14903-94-7
• MDL Number: MFCD00176488
• PubChem SID: 164302838
• PubChem CID: 4961987

CALCULATED PROPERTIES

• Acid pKa: 12.21347
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.050760753
• LogD (pH = 7.4): -0.05076659
• Log P: -0.05076068
• Molar Refractivity: 54.7293 cm^3
• Polarizability: 20.61708 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%