4-chloro-6-(2-methoxyphenyl)pyrimidine

• ChemBase ID: 114328
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1(cc(ncn1)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncnc(c1)Cl
• InChI: InChI=1S/C11H9ClN2O/c1-15-10-5-3-2-4-8(10)9-6-11(12)14-7-13-9/h2-7H,1H3
• InChIKey: DWDRJPOECQRJDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(2-methoxyphenyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(2-methoxyphenyl)pyrimidine
• Synonyms: 4-chloro-6-(2-methoxyphenyl)pyrimidine

Database IDs

• MDL Number: MFCD09861711
• PubChem SID: 162099439
• PubChem CID: 15206835

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7493596
• LogD (pH = 7.4): 2.7493618
• Log P: 2.7493618
• Molar Refractivity: 59.8158 cm^3
• Polarizability: 23.941746 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.439

Product Information

• Purity: 95+%