(6-chloro-2-phenylpyrimidin-4-yl)methanol

• ChemBase ID: 53724
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1c(nc(cc1Cl)CO)c1ccccc1
• Canonical SMILES: OCc1cc(Cl)nc(n1)c1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c12-10-6-9(7-15)13-11(14-10)8-4-2-1-3-5-8/h1-6,15H,7H2
• InChIKey: AYYPUBBUSUVHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-2-phenylpyrimidin-4-yl)methanol
• IUPAC Traditional name: (6-chloro-2-phenylpyrimidin-4-yl)methanol
• Synonyms: (6-Chloro-2-phenylpyrimidin-4-yl)methanol

Database IDs

• CAS Number: 325685-75-4
• MDL Number: MFCD18157670
• PubChem SID: 162058487
• PubChem CID: 53396316

CALCULATED PROPERTIES

• Acid pKa: 13.990006
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6539032
• LogD (pH = 7.4): 2.6539288
• Log P: 2.653929
• Molar Refractivity: 70.2932 cm^3
• Polarizability: 23.203272 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%