2-(methylsulfanyl)pyrimidin-5-ol

• ChemBase ID: 287691
• Molecular Formular: C5H6N2OS
• Molecular Mass: 142.17894
• Monoisotopic Mass: 142.02008382
• SMILES: Oc1cnc(SC)nc1
• Canonical SMILES: CSc1ncc(cn1)O
• InChI: InChI=1S/C5H6N2OS/c1-9-5-6-2-4(8)3-7-5/h2-3,8H,1H3
• InChIKey: VVTBLRLLKIDVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyrimidin-5-ol
• IUPAC Traditional name: 2-(methylsulfanyl)pyrimidin-5-ol
• Synonyms: 2-(Methylthio)pyrimidin-5-ol; 5-HYDROXY-2-(METHYLTHIO)PYRIMIDINE

Database IDs

• CAS Number: 4874-33-3
• MDL Number: MFCD00223737
• PubChem SID: 180673222
• PubChem CID: 588357

CALCULATED PROPERTIES

• Acid pKa: 8.095023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0520216
• LogD (pH = 7.4): 0.9752191
• Log P: 1.0531733
• Molar Refractivity: 37.4081 cm^3
• Polarizability: 14.084248 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%