4,5-dichloro-6-methyl-2-(pyridin-2-yl)pyrimidine

• ChemBase ID: 91908
• Molecular Formular: C10H7Cl2N3
• Molecular Mass: 240.08868
• Monoisotopic Mass: 239.0017026
• SMILES: n1c(nc(c(c1C)Cl)Cl)c1ncccc1
• Canonical SMILES: Cc1nc(nc(c1Cl)Cl)c1ccccn1
• InChI: InChI=1S/C10H7Cl2N3/c1-6-8(11)9(12)15-10(14-6)7-4-2-3-5-13-7/h2-5H,1H3
• InChIKey: VJJVPBQJWNMJFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-6-methyl-2-(pyridin-2-yl)pyrimidine
• IUPAC Traditional name: 4,5-dichloro-6-methyl-2-(pyridin-2-yl)pyrimidine
• Synonyms: 4,5-Dichloro-6-methyl-2-pyridin-2-ylpyrimidine; 4,5-dichloro-6-methyl-2-(2-pyridyl)pyrimidine

Database IDs

• CAS Number: 306935-55-7
• MDL Number: MFCD00097945
• PubChem SID: 162078606
• PubChem CID: 2736015

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1738636
• LogD (pH = 7.4): 3.1739116
• Log P: 3.173912
• Molar Refractivity: 70.8669 cm^3
• Polarizability: 23.572607 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-133°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%