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

• ChemBase ID: 287350
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: O=c1[nH]c(=O)cc([nH]1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C6H6N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h2H,1H3,(H2,7,8,9,11)
• InChIKey: UUTDWTOZAWFKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6153-44-2
• PubChem SID: 180672881
• PubChem CID: 80257

CALCULATED PROPERTIES

• Acid pKa: 8.314884
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.84909415
• LogD (pH = 7.4): -0.897694
• Log P: -0.84843713
• Molar Refractivity: 38.0437 cm^3
• Polarizability: 14.234019 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%