6-hydroxy-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 78275
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: n1c([nH]c(=O)cc1O)SC
• Canonical SMILES: CSc1nc(O)cc(=O)[nH]1
• InChI: InChI=1S/C5H6N2O2S/c1-10-5-6-3(8)2-4(9)7-5/h2H,1H3,(H2,6,7,8,9)
• InChIKey: AEXCUJUYEZIWJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(methylsulfanyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-hydroxy-2-(methylsulfanyl)-3H-pyrimidin-4-one
• Synonyms: 4-Hydroxy-2-(methylthio)pyrimidin-6(1H)-one; 4,6-Dihydroxy-2-(methylthio)pyrimidine; 2-(Methylsulphanyl)pyrimidine-4,6-diol; 6-Hydroxy-2-(methylthio)pyrimidin-4(3H)-one; 2-Methylthio-4,6-pyrimidinedione; 6-Hydroxy-2-methylthio-4(3H)-pyrimidinone; 6-羟基-2-甲硫基-4(3H)-嘧啶酮

Database IDs

• CAS Number: 1979-98-2
• EC Number: 217-839-5
• MDL Number: MFCD00006087
• PubChem SID: 162043059
• PubChem CID: 74795

CALCULATED PROPERTIES

• Acid pKa: 8.56371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.000486
• LogD (pH = 7.4): 0.97538316
• Log P: 1.0008183
• Molar Refractivity: 48.5475 cm^3
• Polarizability: 14.693677 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%