1,3-diethyl 2-(pyrimidin-2-yl)propanedioate

• ChemBase ID: 66928
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: C(=O)(C(C(=O)OCC)c1ncccn1)OCC
• Canonical SMILES: CCOC(=O)C(c1ncccn1)C(=O)OCC
• InChI: InChI=1S/C11H14N2O4/c1-3-16-10(14)8(11(15)17-4-2)9-12-6-5-7-13-9/h5-8H,3-4H2,1-2H3
• InChIKey: GDSDUMCXSKBVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(pyrimidin-2-yl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(pyrimidin-2-yl)propanedioate
• Synonyms: 2-(2-Pyrimidinyl)propanedioic acid 1,3-diethyl ester; Diethyl 2-(pyrimidin-2-yl)malonate

Database IDs

• CAS Number: 164296-40-6
• MDL Number: MFCD00720665
• PubChem SID: 162032664
• PubChem CID: 2303274

CALCULATED PROPERTIES

• Acid pKa: 9.931909
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.978648
• LogD (pH = 7.4): 0.9773937
• Log P: 0.97866726
• Molar Refractivity: 59.0179 cm^3
• Polarizability: 23.046093 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%