5,6-dichloro-2-methylpyrimidin-4-ol

• ChemBase ID: 42956
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: c1(c(nc(nc1O)C)Cl)Cl
• Canonical SMILES: Cc1nc(O)c(c(n1)Cl)Cl
• InChI: InChI=1S/C5H4Cl2N2O/c1-2-8-4(7)3(6)5(10)9-2/h1H3,(H,8,9,10)
• InChIKey: KUQPBCZFPWRAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 5,6-dichloro-2-methylpyrimidin-4-ol
• Synonyms: 5,6-Dichloro-2-methylpyrimidin-4-ol; 4,5-Dichloro-6-hydroxy-2-methylpyrimidine; 5,6-Dichloro-2-methyl-4-pyrimidinol

Database IDs

• CAS Number: 32265-50-2
• MDL Number: MFCD12025845
• PubChem SID: 162047719
• PubChem CID: 13731030

CALCULATED PROPERTIES

• Acid pKa: 10.187637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3234143
• LogD (pH = 7.4): 2.3227348
• Log P: 2.3234234
• Molar Refractivity: 40.312 cm^3
• Polarizability: 14.980112 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251 °C; 249-251°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%