4-chloro-5-methoxy-2-phenylpyrimidine

• ChemBase ID: 44738
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: n1c(ncc(c1Cl)OC)c1ccccc1
• Canonical SMILES: COc1cnc(nc1Cl)c1ccccc1
• InChI: InChI=1S/C11H9ClN2O/c1-15-9-7-13-11(14-10(9)12)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: UFVSWOWNNFETRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxy-2-phenylpyrimidine
• IUPAC Traditional name: 4-chloro-5-methoxy-2-phenylpyrimidine
• Synonyms: 4-Chloro-5-methoxy-2-phenylpyrimidine

Database IDs

• MDL Number: MFCD02068298
• PubChem SID: 162049501
• PubChem CID: 4326039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0595365
• LogD (pH = 7.4): 3.0595658
• Log P: 3.059566
• Molar Refractivity: 70.4627 cm^3
• Polarizability: 23.284595 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%