2-(methylsulfanyl)pyrimidine-4,6-diol

• ChemBase ID: 54262
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: n1c(nc(cc1O)O)SC
• Canonical SMILES: CSc1nc(O)cc(n1)O
• 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: 2-(methylsulfanyl)pyrimidine-4,6-diol
• IUPAC Traditional name: 2-(methylsulfanyl)pyrimidine-4,6-diol
• Synonyms: 2-Methylsulfanyl-pyrimidine-4,6-diol; 6-Hydroxy-2-(methylthio)-4(3H)-pyrimidinone; 6-Hydroxy-2-(methylthio)-4-pyrimidinone; 2-Methylsulfanylpyrimidine-4,6-diol; NSC 44557; 2-(Methylthio)-4,6-pyrimidinediol; 4,6-Dihydroxy-2-(methylmercapto)pyrimidine; 4,6-Dihydroxy-2-(methylthio)pyrimidine; 2-Methylthio-4,6-pyrimidinedione; 2-(Methylthio)pyrimidine-4,6-diol; 2-(methylsulfanyl)pyrimidine-4,6-diol; 4,6-二羟基-2-(甲基巯基)嘧啶; 4,6-二羟基-2-甲硫基嘧啶; 2-甲硫基-4,6-嘧啶二酮

Database IDs

• CAS Number: 1979-98-2; 29639-68-7
• EC Number: 217-839-5
• MDL Number: MFCD00006087
• PubChem SID: 24893363; 162059025
• PubChem CID: 74795

CALCULATED PROPERTIES

• Acid pKa: 11.828014
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9385219
• LogD (pH = 7.4): 1.9385071
• Log P: 1.938523
• Molar Refractivity: 40.016 cm^3
• Polarizability: 14.74447 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: >300 °C(lit.)
• Hydrophobicity(logP): -0.742

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• German water hazard class: 2
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C5H6N2O2S

DETAILS

Sigma Aldrich - D114804

Packaging
25 g in glass bottle