2-chloro-4-propylpyrimidine

• ChemBase ID: 75679
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: n1c(ccnc1Cl)CCC
• Canonical SMILES: CCCc1ccnc(n1)Cl
• InChI: InChI=1S/C7H9ClN2/c1-2-3-6-4-5-9-7(8)10-6/h4-5H,2-3H2,1H3
• InChIKey: CGLUHKKJYQSSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 111196-80-6
• MDL Number: MFCD09800976
• PubChem SID: 162040597
• PubChem CID: 13755165

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2347598
• LogD (pH = 7.4): 2.2347605
• Log P: 2.2347605
• Molar Refractivity: 42.0403 cm^3
• Polarizability: 15.990836 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant