4-chloro-6-ethyl-2-methylpyrimidine

• ChemBase ID: 144011
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: CCc1cc(nc(n1)C)Cl
• Canonical SMILES: CCc1cc(Cl)nc(n1)C
• InChI: InChI=1S/C7H9ClN2/c1-3-6-4-7(8)10-5(2)9-6/h4H,3H2,1-2H3
• InChIKey: JQRFVVPNKXQKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-ethyl-2-methylpyrimidine
• IUPAC Traditional name: 4-chloro-6-ethyl-2-methylpyrimidine
• Synonyms: 4-Chloro-6-ethyl-2-methylpyrimidine; 4-chloro-6-ethyl-2-methylpyrimidine

Database IDs

• CAS Number: 89966-72-3
• MDL Number: MFCD07782027
• PubChem SID: 162238228
• PubChem CID: 13153403

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2606034
• LogD (pH = 7.4): 2.2619908
• Log P: 2.2620084
• Molar Refractivity: 42.4312 cm^3
• Polarizability: 15.855525 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.966

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H9ClN2

DETAILS

Sigma Aldrich - CBR00125

Other Notes
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Legal Information
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