4-chloro-2-methyl-5-propylpyrimidine

• ChemBase ID: 144010
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: CCCc1cnc(nc1Cl)C
• Canonical SMILES: CCCc1cnc(nc1Cl)C
• InChI: InChI=1S/C8H11ClN2/c1-3-4-7-5-10-6(2)11-8(7)9/h5H,3-4H2,1-2H3
• InChIKey: CDBCAEDPKQHTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-5-propylpyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-5-propylpyrimidine
• Synonyms: 4-Chloro-2-methyl-5-propylpyrimidine; 4-chloro-2-methyl-5-propylpyrimidine

Database IDs

• CAS Number: 959239-77-1
• MDL Number: MFCD09864481
• PubChem SID: 162238227
• PubChem CID: 28064543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.752337
• LogD (pH = 7.4): 2.7525926
• Log P: 2.752596
• Molar Refractivity: 47.456 cm^3
• Polarizability: 17.69144 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H11ClN2

DETAILS

Sigma Aldrich - CBR00552

Other Notes
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Legal Information
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