4-chloro-6-(propan-2-yl)pyrimidine

• ChemBase ID: 114324
• Molecular Formular: C7H9ClN2
• Molecular Mass: 156.61276
• Monoisotopic Mass: 156.04542598
• SMILES: c1c(ncnc1Cl)C(C)C
• Canonical SMILES: CC(c1ncnc(c1)Cl)C
• InChI: InChI=1S/C7H9ClN2/c1-5(2)6-3-7(8)10-4-9-6/h3-5H,1-2H3
• InChIKey: NENMSRIKRXUOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-isopropylpyrimidine
• Synonyms: 4-chloro-6-isopropylpyrimidine; 4-chloro-6-(propan-2-yl)pyrimidine

Database IDs

• CAS Number: 954222-10-7
• MDL Number: MFCD09750199
• PubChem SID: 162099377
• PubChem CID: 22308480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2487655
• LogD (pH = 7.4): 2.2488484
• Log P: 2.2488496
• Molar Refractivity: 42.3813 cm^3
• Polarizability: 15.929567 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.668
• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%; 95+%; 98%