6-hydroxy-5-(2-hydroxyethyl)-1-methyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 37163
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: n1(c(c(cnc1=O)CCO)O)C
• Canonical SMILES: OCCc1cnc(=O)n(c1O)C
• InChI: InChI=1S/C7H10N2O3/c1-9-6(11)5(2-3-10)4-8-7(9)12/h4,10-11H,2-3H2,1H3
• InChIKey: XHBSZXCPGJJOOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-5-(2-hydroxyethyl)-1-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 6-hydroxy-5-(2-hydroxyethyl)-1-methylpyrimidin-2-one
• Synonyms: 6-Hydroxy-5-(2-hydroxyethyl)-1-methylpyrimidin-2(1H)-one

Database IDs

• MDL Number: MFCD12028111
• PubChem SID: 161000470
• PubChem CID: 25220473

CALCULATED PROPERTIES

• Acid pKa: 8.08978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88442737
• LogD (pH = 7.4): -0.9640118
• Log P: -0.8833083
• Molar Refractivity: 52.1408 cm^3
• Polarizability: 15.929806 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false