4-chloro-6-ethylpyrimidine

• ChemBase ID: 114321
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: n1c(cc(nc1)CC)Cl
• Canonical SMILES: CCc1cc(Cl)ncn1
• InChI: InChI=1S/C6H7ClN2/c1-2-5-3-6(7)9-4-8-5/h3-4H,2H2,1H3
• InChIKey: MFZPGDQOHZBCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethylpyrimidine
• IUPAC Traditional name: 4-chloro-6-ethylpyrimidine
• Synonyms: 4-chloro-6-ethylpyrimidine

Database IDs

• CAS Number: 141602-25-7
• MDL Number: MFCD09746254
• PubChem SID: 162099152
• PubChem CID: 11137271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7057385
• LogD (pH = 7.4): 1.7058618
• Log P: 1.7058634
• Molar Refractivity: 37.8068 cm^3
• Polarizability: 14.096961 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.298
• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%; 95+%; 98%