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

• ChemBase ID: 271511
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: n1c(nccc1Cl)C(C)C
• Canonical SMILES: CC(c1nccc(n1)Cl)C
• InChI: InChI=1S/C7H9ClN2/c1-5(2)7-9-4-3-6(8)10-7/h3-5H,1-2H3
• InChIKey: PULLJCZLRYHWLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68210-26-4
• MDL Number: MFCD09746255
• PubChem SID: 164327421
• PubChem CID: 12440896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5977516
• LogD (pH = 7.4): 2.5979397
• Log P: 2.597942
• Molar Refractivity: 42.4142 cm^3
• Polarizability: 15.930947 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%; 98%