6-(methoxymethyl)pyrimidin-4-ol

• ChemBase ID: 240816
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1c(cc(nc1)COC)O
• Canonical SMILES: COCc1cc(O)ncn1
• InChI: InChI=1S/C6H8N2O2/c1-10-3-5-2-6(9)8-4-7-5/h2,4H,3H2,1H3,(H,7,8,9)
• InChIKey: TUWLYFAEAPMOJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(methoxymethyl)pyrimidin-4-ol
• Synonyms: 6-(methoxymethyl)pyrimidin-4-ol; 6-(methoxymethyl)-4-pyrimidinol

Database IDs

• CAS Number: 3122-78-9
• MDL Number: MFCD11844788; MFCD16630187
• PubChem SID: 164296726
• PubChem CID: 14306170

CALCULATED PROPERTIES

• Acid pKa: 11.639642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29787514
• LogD (pH = 7.4): 0.2978516
• Log P: 0.2978763
• Molar Refractivity: 36.0616 cm^3
• Polarizability: 13.5644455 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.107

Product Information

• Purity: 95%