5-chloropyrimidin-2-ol

• ChemBase ID: 66831
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1(ncc(cn1)Cl)O
• Canonical SMILES: Clc1cnc(nc1)O
• InChI: InChI=1S/C4H3ClN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
• InChIKey: OCSYCDVQABSEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrimidin-2-ol
• IUPAC Traditional name: 5-chloropyrimidin-2-ol
• Synonyms: 5-Chloro-2-hydroxypyrimidine

Database IDs

• CAS Number: 54326-16-8; 214290-50-3
• PubChem SID: 162032567
• PubChem CID: 108578

CALCULATED PROPERTIES

• Acid pKa: 12.674989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0290008
• LogD (pH = 7.4): 1.0289985
• Log P: 1.0290009
• Molar Refractivity: 29.454 cm^3
• Polarizability: 11.16259 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+%; 98%