4-chloro-6-(pyridin-4-yl)pyrimidine

• ChemBase ID: 114330
• Molecular Formular: C9H6ClN3
• Molecular Mass: 191.61704
• Monoisotopic Mass: 191.02502489
• SMILES: c1c(ncnc1Cl)c1ccncc1
• Canonical SMILES: Clc1ncnc(c1)c1ccncc1
• InChI: InChI=1S/C9H6ClN3/c10-9-5-8(12-6-13-9)7-1-3-11-4-2-7/h1-6H
• InChIKey: WJPIABLRIGFPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(pyridin-4-yl)pyrimidine
• Synonyms: 4-chloro-6-pyridin-4-ylpyrimidine

Database IDs

• MDL Number: MFCD09750197
• PubChem SID: 162100636
• PubChem CID: 22308475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6763129
• LogD (pH = 7.4): 1.6891932
• Log P: 1.6893606
• Molar Refractivity: 51.1957 cm^3
• Polarizability: 20.523201 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.253

Product Information

• Purity: 95+%