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

• ChemBase ID: 82115
• Molecular Formular: C9H13BrN2O3
• Molecular Mass: 277.11512
• Monoisotopic Mass: 276.01095429
• SMILES: N1C(=C(C(NC1=O)C)C(=O)OCC)CBr
• Canonical SMILES: CCOC(=O)C1=C(CBr)NC(=O)NC1C
• InChI: InChI=1S/C9H13BrN2O3/c1-3-15-8(13)7-5(2)11-9(14)12-6(7)4-10/h5H,3-4H2,1-2H3,(H2,11,12,14)
• InChIKey: XSNBUBULHHFXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14757-98-3
• MDL Number: MFCD00830756
• PubChem SID: 162069234
• PubChem CID: 2778109

CALCULATED PROPERTIES

• Acid pKa: 12.214154
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.36581427
• LogD (pH = 7.4): 0.36580843
• Log P: 0.36581436
• Molar Refractivity: 59.1481 cm^3
• Polarizability: 22.409252 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.847

Product Information

• Purity: 95%