4-chloro-5-(propan-2-yl)pyrimidine

• ChemBase ID: 804469
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: c1(c(ncnc1)Cl)C(C)C
• Canonical SMILES: CC(c1cncnc1Cl)C
• InChI: InChI=1S/C7H9ClN2/c1-5(2)6-3-9-4-10-7(6)8/h3-5H,1-2H3
• InChIKey: JIJKLBPLJOCNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-5-isopropylpyrimidine
• Synonyms: 4-CHLORO-5-ISOPROPYLPYRIMIDINE

Database IDs

• CAS Number: 1015846-32-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1189394
• LogD (pH = 7.4): 2.118966
• Log P: 2.1189663
• Molar Refractivity: 42.7792 cm^3
• Polarizability: 15.931153 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%