6-(chloromethyl)-2-phenylpyrimidin-4-ol

• ChemBase ID: 53156
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1(c2ccccc2)nc(cc(n1)O)CCl
• Canonical SMILES: ClCc1cc(O)nc(n1)c1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c12-7-9-6-10(15)14-11(13-9)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,14,15)
• InChIKey: BFGHBQQZXUJZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-phenylpyrimidin-4-ol
• IUPAC Traditional name: 6-(chloromethyl)-2-phenylpyrimidin-4-ol
• Synonyms: 6-(Chloromethyl)-2-phenylpyrimidin-4-ol; 4-Chloromethyl-6-hydroxy-2-phenylpyrimidine

Database IDs

• CAS Number: 35252-98-3
• MDL Number: MFCD00113662
• PubChem SID: 162057919
• PubChem CID: 2735761

CALCULATED PROPERTIES

• Acid pKa: 12.494705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.522893
• LogD (pH = 7.4): 3.5228918
• Log P: 3.5228953
• Molar Refractivity: 69.7725 cm^3
• Polarizability: 23.075466 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-198°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%