methyl 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

• ChemBase ID: 288853
• Molecular Formular: C6H5BrN2O4
• Molecular Mass: 249.0189
• Monoisotopic Mass: 247.94326865
• SMILES: O=C(c1[nH]c(=O)[nH]c(=O)c1Br)OC
• Canonical SMILES: COC(=O)c1[nH]c(=O)[nH]c(=O)c1Br
• InChI: InChI=1S/C6H5BrN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)
• InChIKey: UJCPEPQYSPRWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate
• Synonyms: Methyl 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate; methyl 5-bromo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

Database IDs

• CAS Number: 30825-88-8
• PubChem SID: 180674384
• PubChem CID: 6324367

CALCULATED PROPERTIES

• Acid pKa: 6.7100797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0486191
• LogD (pH = 7.4): -0.7701753
• Log P: -0.022943513
• Molar Refractivity: 45.653 cm^3
• Polarizability: 17.30475 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%