4-chloro-6-methyl-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 40107
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: c1(nc(cc(n1)C)Cl)c1ncccc1
• Canonical SMILES: Cc1cc(Cl)nc(n1)c1ccccn1
• InChI: InChI=1S/C10H8ClN3/c1-7-6-9(11)14-10(13-7)8-4-2-3-5-12-8/h2-6H,1H3
• InChIKey: QXTIZJZQBKJJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-(pyridin-2-yl)pyrimidine
• Synonyms: 4-Chloro-6-methyl-2-(2-pyridinyl)pyrimidine; 4-chloro-6-methyl-2-(pyridin-2-yl)pyrimidine

Database IDs

• CAS Number: 77168-31-1
• MDL Number: MFCD00662786
• PubChem SID: 162044870
• PubChem CID: 2763395

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.609669
• LogD (pH = 7.4): 2.6097233
• Log P: 2.609724
• Molar Refractivity: 66.0621 cm^3
• Polarizability: 21.62252 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C; 75 - 76 °C; 75-76°C
• Hydrophobicity(logP): 1.836

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%