2-(methoxymethyl)-6-methylpyrimidin-4-ol hydrochloride

• ChemBase ID: 283254
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: n1c(cc(nc1COC)C)O.Cl
• Canonical SMILES: COCc1nc(C)cc(n1)O.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c1-5-3-7(10)9-6(8-5)4-11-2;/h3H,4H2,1-2H3,(H,8,9,10);1H
• InChIKey: KJOKDADZBZQYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-6-methylpyrimidin-4-ol hydrochloride
• IUPAC Traditional name: 2-(methoxymethyl)-6-methylpyrimidin-4-ol hydrochloride
• Synonyms: 2-(methoxymethyl)-6-methylpyrimidin-4-ol hydrochloride

Database IDs

• MDL Number: MFCD20441774
• PubChem SID: 180668785
• PubChem CID: 54595694

CALCULATED PROPERTIES

• Acid pKa: 11.863239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.87280315
• LogD (pH = 7.4): 0.87279075
• Log P: 0.8728053
• Molar Refractivity: 40.686 cm^3
• Polarizability: 15.31899 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%