2-(chloromethyl)-4-(pyridin-4-yl)pyrimidine

• ChemBase ID: 801996
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: c1c(nc(nc1)CCl)c1ccncc1
• Canonical SMILES: ClCc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C10H8ClN3/c11-7-10-13-6-3-9(14-10)8-1-4-12-5-2-8/h1-6H,7H2
• InChIKey: CJDJYXFQTPGZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-4-(pyridin-4-yl)pyrimidine
• Synonyms: 2-(CHLOROMETHYL)-4-PYRIDIN-4-YLPYRIMIDINE

Database IDs

• CAS Number: 944906-18-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.927602
• LogD (pH = 7.4): 1.942016
• Log P: 1.9422036
• Molar Refractivity: 54.7072 cm^3
• Polarizability: 22.246311 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%