2-(chloromethyl)-5-phenylpyrimidine

• ChemBase ID: 801990
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: c1(cnc(nc1)CCl)c1ccccc1
• Canonical SMILES: ClCc1ncc(cn1)c1ccccc1
• InChI: InChI=1S/C11H9ClN2/c12-6-11-13-7-10(8-14-11)9-4-2-1-3-5-9/h1-5,7-8H,6H2
• InChIKey: LGBLTEWHSBQNDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-phenylpyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-5-phenylpyrimidine
• Synonyms: 2-(CHLOROMETHYL)-5-PHENYL-PYRIMIDINE

Database IDs

• CAS Number: 147937-38-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.788855
• LogD (pH = 7.4): 2.7888577
• Log P: 2.7888577
• Molar Refractivity: 57.2361 cm^3
• Polarizability: 23.159338 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%