4,5-dichloro-6-ethylpyrimidine

• ChemBase ID: 53142
• Molecular Formular: C6H6Cl2N2
• Molecular Mass: 177.03124
• Monoisotopic Mass: 175.99080356
• SMILES: c1(ncnc(c1Cl)Cl)CC
• Canonical SMILES: CCc1ncnc(c1Cl)Cl
• InChI: InChI=1S/C6H6Cl2N2/c1-2-4-5(7)6(8)10-3-9-4/h3H,2H2,1H3
• InChIKey: RPVZESOQOOPTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-6-ethylpyrimidine
• IUPAC Traditional name: 4,5-dichloro-6-ethylpyrimidine
• Synonyms: 4,5-Dichloro-6-ethylpyrimidine

Database IDs

• CAS Number: 115617-41-9
• MDL Number: MFCD11111140
• PubChem SID: 162057905
• PubChem CID: 11137668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.309873
• LogD (pH = 7.4): 2.3099077
• Log P: 2.309908
• Molar Refractivity: 42.6116 cm^3
• Polarizability: 16.08974 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%