5-chloropyrimidin-4-ol

• ChemBase ID: 67835
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1nc(c(cn1)Cl)O
• Canonical SMILES: Clc1cncnc1O
• InChI: InChI=1S/C4H3ClN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
• InChIKey: JPSKJAPKTIXPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrimidin-4-ol
• IUPAC Traditional name: 5-chloropyrimidin-4-ol
• Synonyms: 5-Chloropyrimidin-4-ol

Database IDs

• CAS Number: 4349-08-0
• MDL Number: MFCD09750156
• PubChem SID: 162033570
• PubChem CID: 3257268

CALCULATED PROPERTIES

• Acid pKa: 10.499226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9446662
• LogD (pH = 7.4): 0.944332
• Log P: 0.94467235
• Molar Refractivity: 29.8215 cm^3
• Polarizability: 11.181042 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%