4-chloro-6-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase ID: 124474
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: c1(nc(cc(n1)C)Cl)c1cnccc1
• Canonical SMILES: Cc1cc(Cl)nc(n1)c1cccnc1
• InChI: InChI=1S/C10H8ClN3/c1-7-5-9(11)14-10(13-7)8-3-2-4-12-6-8/h2-6H,1H3
• InChIKey: CTAGJBGOBMTVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-(pyridin-3-yl)pyrimidine
• Synonyms: 4-chloro-6-methyl-2-(pyridin-3-yl)pyrimidine; 4-chloro-6-methyl-2-(3-pyridinyl)pyrimidine

Database IDs

• CAS Number: 83551-42-2
• MDL Number: MFCD08443726
• PubChem SID: 162218827
• PubChem CID: 22831971

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2225025
• Log P: 2.222611
• Molar Refractivity: 66.4341 cm^3
• Polarizability: 21.615543 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2140908

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%