4-chloro-6-cyclobutylpyrimidine

• ChemBase ID: 268612
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c1c(ncnc1Cl)C1CCC1
• Canonical SMILES: Clc1ncnc(c1)C1CCC1
• InChI: InChI=1S/C8H9ClN2/c9-8-4-7(10-5-11-8)6-2-1-3-6/h4-6H,1-3H2
• InChIKey: JFRRCDFABHILGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-cyclobutylpyrimidine
• IUPAC Traditional name: 4-chloro-6-cyclobutylpyrimidine
• Synonyms: 4-chloro-6-cyclobutylpyrimidine

Database IDs

• MDL Number: MFCD16622158
• PubChem SID: 164324522
• PubChem CID: 47003367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2296216
• LogD (pH = 7.4): 2.2296915
• Log P: 2.2296925
• Molar Refractivity: 45.1801 cm^3
• Polarizability: 17.04519 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.941

Product Information

• Purity: 95%