6-chloro-2-methylpyrimidin-4-ol

• ChemBase ID: 44596
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: n1c(nc(cc1Cl)O)C
• Canonical SMILES: Oc1cc(Cl)nc(n1)C
• InChI: InChI=1S/C5H5ClN2O/c1-3-7-4(6)2-5(9)8-3/h2H,1H3,(H,7,8,9)
• InChIKey: QNANRGHPXMUJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-chloro-2-methylpyrimidin-4-ol
• Synonyms: 6-Chloro-2-methyl-4-pyrimidinol; 6-Chloro-2-methyl-4-pyrimidinol; 6-Chloro-4-hydroxy-2-methylpyrimidine

Database IDs

• CAS Number: 17551-52-9
• MDL Number: MFCD00030773
• PubChem SID: 162049359
• PubChem CID: 295975

CALCULATED PROPERTIES

• Acid pKa: 11.426541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7592334
• LogD (pH = 7.4): 1.7591953
• Log P: 1.7592351
• Molar Refractivity: 35.5072 cm^3
• Polarizability: 12.940798 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-211°C; 233 - 236 °C; 233-236°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; >97%; 97%