5-(3-chloro-2-methylphenyl)pyrimidin-2-ol

• ChemBase ID: 290658
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: Oc1ncc(c2cccc(Cl)c2C)cn1
• Canonical SMILES: Oc1ncc(cn1)c1cccc(c1C)Cl
• InChI: InChI=1S/C11H9ClN2O/c1-7-9(3-2-4-10(7)12)8-5-13-11(15)14-6-8/h2-6H,1H3,(H,13,14,15)
• InChIKey: MXXIIZIRRQVYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-2-methylphenyl)pyrimidin-2-ol
• IUPAC Traditional name: 5-(3-chloro-2-methylphenyl)pyrimidin-2-ol
• Synonyms: 5-(3-Chloro-2-methylphenyl)pyrimidin-2-ol

Database IDs

• CAS Number: 1111109-06-8
• PubChem SID: 180676189
• PubChem CID: 53222327

CALCULATED PROPERTIES

• Acid pKa: 13.654673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1896474
• LogD (pH = 7.4): 3.1896474
• Log P: 3.1896477
• Molar Refractivity: 59.6314 cm^3
• Polarizability: 23.722115 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%