4-chloro-2-ethylpyrimidine

• ChemBase ID: 804950
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: c1c(nc(nc1)CC)Cl
• Canonical SMILES: CCc1nc(Cl)ccn1
• InChI: InChI=1S/C6H7ClN2/c1-2-6-8-4-3-5(7)9-6/h3-4H,2H2,1H3
• InChIKey: ZPSYDWVKMBOSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-ethylpyrimidine
• IUPAC Traditional name: 4-chloro-2-ethylpyrimidine
• Synonyms: 4-CHLORO-2-ETHYLPYRIMIDINE

Database IDs

• CAS Number: 14331-51-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.060998
• LogD (pH = 7.4): 2.061277
• Log P: 2.0612805
• Molar Refractivity: 37.8397 cm^3
• Polarizability: 14.098238 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%