5,6-dichloropyrimidin-4-ol

• ChemBase ID: 70872
• Molecular Formular: C4H2Cl2N2O
• Molecular Mass: 164.97748
• Monoisotopic Mass: 163.95441805
• SMILES: c1nc(c(c(n1)Cl)Cl)O
• Canonical SMILES: Clc1c(O)ncnc1Cl
• InChI: InChI=1S/C4H2Cl2N2O/c5-2-3(6)7-1-8-4(2)9/h1H,(H,7,8,9)
• InChIKey: KBPOBVJWKRFZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloropyrimidin-4-ol
• IUPAC Traditional name: 5,6-dichloropyrimidin-4-ol
• Synonyms: 5,6-Dichloropyrimidin-4-ol

Database IDs

• CAS Number: 88982-91-6
• MDL Number: MFCD09909774
• PubChem SID: 162036580
• PubChem CID: 12026690

CALCULATED PROPERTIES

• Acid pKa: 9.948588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7688789
• LogD (pH = 7.4): 1.767687
• Log P: 1.7688942
• Molar Refractivity: 35.6876 cm^3
• Polarizability: 13.25162 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.349

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%