4-chloro-2-(chloromethyl)-6-methylpyrimidine

• ChemBase ID: 238141
• Molecular Formular: C6H6Cl2N2
• Molecular Mass: 177.03124
• Monoisotopic Mass: 175.99080356
• SMILES: n1c(cc(nc1CCl)C)Cl
• Canonical SMILES: ClCc1nc(C)cc(n1)Cl
• InChI: InChI=1S/C6H6Cl2N2/c1-4-2-5(8)10-6(3-7)9-4/h2H,3H2,1H3
• InChIKey: FSBKPAXOVUZZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(chloromethyl)-6-methylpyrimidine
• IUPAC Traditional name: 4-chloro-2-(chloromethyl)-6-methylpyrimidine
• Synonyms: 4-chloro-2-(chloromethyl)-6-methylpyrimidine

Database IDs

• CAS Number: 64994-45-2
• MDL Number: MFCD10697354
• PubChem SID: 164294051
• PubChem CID: 12383666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1901984
• LogD (pH = 7.4): 2.1902187
• Log P: 2.1902192
• Molar Refractivity: 42.5575 cm^3
• Polarizability: 15.987483 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.5

Product Information

• Purity: 95%; 98%