2-chloropyrimidin-4-ol

• ChemBase ID: 180563
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: c1(nc(ccn1)O)Cl
• Canonical SMILES: Oc1ccnc(n1)Cl
• InChI: InChI=1S/C4H3ClN2O/c5-4-6-2-1-3(8)7-4/h1-2H,(H,6,7,8)
• InChIKey: FETSYNXZMUAONO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyrimidin-4-ol
• IUPAC Traditional name: 2-chloropyrimidin-4-ol
• Synonyms: 2-Chloro-4-hydroxypyrimidine

Database IDs

• PubChem SID: 164236473
• PubChem CID: 13678541

CALCULATED PROPERTIES

• Acid pKa: 11.318823
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2491772
• LogD (pH = 7.4): 1.2491263
• Log P: 1.249178
• Molar Refractivity: 30.5153 cm^3
• Polarizability: 11.254622 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true