4,6-dimethylpyrimidin-2-ol

• ChemBase ID: 28670
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(cc(nc(n1)O)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)O
• InChI: InChI=1S/C6H8N2O/c1-4-3-5(2)8-6(9)7-4/h3H,1-2H3,(H,7,8,9)
• InChIKey: WHEQVHAIRSPYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyrimidin-2-ol
• IUPAC Traditional name: 4,6-dimethylpyrimidin-2-ol
• Synonyms: 4,6-Dimethyl-2-hydroxypyrimidine; 2-Hydroxy-4,6-dimethylpyrimidine; 4,6-Dimethyl-2-hydroxypyrimidine; 2-羟基-4,6-二甲基嘧啶

Database IDs

• CAS Number: 108-79-2
• EC Number: 203-617-5
• MDL Number: MFCD00006072
• PubChem SID: 160991977
• PubChem CID: 9508

CALCULATED PROPERTIES

• Acid pKa: 13.867689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68768686
• LogD (pH = 7.4): 0.6876962
• Log P: 0.6876965
• Molar Refractivity: 33.8322 cm^3
• Polarizability: 12.692459 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202-204°C; 202-204°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• 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%; 98%