6-(methoxymethyl)-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 6736
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: n1c(nc(cc1O)COC)S
• Canonical SMILES: COCc1cc(O)nc(n1)S
• InChI: InChI=1S/C6H8N2O2S/c1-10-3-4-2-5(9)8-6(11)7-4/h2H,3H2,1H3,(H2,7,8,9,11)
• InChIKey: YNVMVIUSRGXSEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 6-(methoxymethyl)-2-sulfanylpyrimidin-4-ol
• Synonyms: 6-(Methoxymethyl)-2-sulfanyl-4-pyrimidinol; 4-Hydroxy-2-mercapto-6-(methoxymethyl)pyrimidine

Database IDs

• CAS Number: 175205-07-9
• MDL Number: MFCD00052620
• PubChem SID: 160970043
• PubChem CID: 704896

CALCULATED PROPERTIES

• Acid pKa: 8.883072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0696963
• LogD (pH = 7.4): 1.0563539
• Log P: 1.0698695
• Molar Refractivity: 44.0174 cm^3
• Polarizability: 16.641966 Å^3
• Polar Surface Area: 55.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-223°C; 230 - 232 °C

Safety Information

• TSCA Listed: false

Product Information

• Purity: >95%