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

• ChemBase ID: 273477
• Molecular Formular: C9H13ClN2O3
• Molecular Mass: 232.66412
• Monoisotopic Mass: 232.06146997
• SMILES: C1(=C(NC(=O)NC1CCl)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=C(C)NC(=O)NC1CCl
• InChI: InChI=1S/C9H13ClN2O3/c1-3-15-8(13)7-5(2)11-9(14)12-6(7)4-10/h6H,3-4H2,1-2H3,(H2,11,12,14)
• InChIKey: LNXYTDACAVHJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18785484
• PubChem SID: 164329387
• PubChem CID: 12211499

CALCULATED PROPERTIES

• Acid pKa: 12.255843
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.18031901
• LogD (pH = 7.4): 0.18031372
• Log P: 0.18031909
• Molar Refractivity: 56.1646 cm^3
• Polarizability: 21.414938 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.707

Product Information

• Purity: 95%