2,5-dichloro-4-methylpyrimidine

• ChemBase ID: 68368
• Molecular Formular: C5H4Cl2N2
• Molecular Mass: 163.00466
• Monoisotopic Mass: 161.9751535
• SMILES: c1(nc(c(cn1)Cl)C)Cl
• Canonical SMILES: Clc1ncc(c(n1)C)Cl
• InChI: InChI=1S/C5H4Cl2N2/c1-3-4(6)2-8-5(7)9-3/h2H,1H3
• InChIKey: NQQBBTQLATUFBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-4-methylpyrimidine
• IUPAC Traditional name: 2,5-dichloro-4-methylpyrimidine
• Synonyms: 2,5-Dichloro-4-methylpyrimidine

Database IDs

• CAS Number: 1192064-63-3
• MDL Number: MFCD13193656
• PubChem SID: 162034099
• PubChem CID: 21278621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6937006
• LogD (pH = 7.4): 1.6937007
• Log P: 1.6937007
• Molar Refractivity: 37.6172 cm^3
• Polarizability: 14.2985 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%