methyl 2-(6-hydroxy-2-methylpyrimidin-4-yl)acetate

• ChemBase ID: 240603
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: n1c(cc(nc1C)CC(=O)OC)O
• Canonical SMILES: COC(=O)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C8H10N2O3/c1-5-9-6(3-7(11)10-5)4-8(12)13-2/h3H,4H2,1-2H3,(H,9,10,11)
• InChIKey: CBYVPWZIMOUYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-hydroxy-2-methylpyrimidin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(6-hydroxy-2-methylpyrimidin-4-yl)acetate
• Synonyms: methyl 2-(6-hydroxy-2-methylpyrimidin-4-yl)acetate

Database IDs

• MDL Number: MFCD03411899
• PubChem SID: 164296513
• PubChem CID: 13382488

CALCULATED PROPERTIES

• Acid pKa: 11.97947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0207086
• LogD (pH = 7.4): 1.0207063
• Log P: 1.0207175
• Molar Refractivity: 45.3458 cm^3
• Polarizability: 17.282469 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%