5-(2-hydroxyethyl)-2-(morpholin-4-yl)pyrimidine-4,6-diol

• ChemBase ID: 65744
• Molecular Formular: C10H15N3O4
• Molecular Mass: 241.2438
• Monoisotopic Mass: 241.10625598
• SMILES: C1CN(CCO1)c1nc(c(c(n1)O)CCO)O
• Canonical SMILES: OCCc1c(O)nc(nc1O)N1CCOCC1
• InChI: InChI=1S/C10H15N3O4/c14-4-1-7-8(15)11-10(12-9(7)16)13-2-5-17-6-3-13/h14H,1-6H2,(H2,11,12,15,16)
• InChIKey: XJQDWVBTFXSQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxyethyl)-2-(morpholin-4-yl)pyrimidine-4,6-diol
• IUPAC Traditional name: 5-(2-hydroxyethyl)-2-(morpholin-4-yl)pyrimidine-4,6-diol
• Synonyms: 5-(2-Hydroxyethyl)-2-morpholinopyrimidine-4,6-diol

Database IDs

• CAS Number: 1178564-17-4
• MDL Number: MFCD22199255
• PubChem SID: 162031483
• PubChem CID: 59244368

CALCULATED PROPERTIES

• Acid pKa: 12.975038
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.72115934
• LogD (pH = 7.4): 0.7211596
• Log P: 0.7211607
• Molar Refractivity: 62.3311 cm^3
• Polarizability: 22.595833 Å^3
• Polar Surface Area: 98.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%