5-(2-hydroxyethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 37161
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCO
• Canonical SMILES: OCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C6H8N2O3/c9-2-1-4-3-7-6(11)8-5(4)10/h3,9H,1-2H2,(H2,7,8,10,11)
• InChIKey: WVOOACKBYPVACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(2-hydroxyethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-(2-Hydroxyethyl)pyrimidine-2,4(1H,3H)-dione

Database IDs

• CAS Number: 23956-12-9
• MDL Number: MFCD00627681
• PubChem SID: 161000468
• PubChem CID: 352846

CALCULATED PROPERTIES

• Acid pKa: 9.715829
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4518766
• LogD (pH = 7.4): -1.4539202
• Log P: -1.4518504
• Molar Refractivity: 36.8561 cm^3
• Polarizability: 13.98831 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false