5-chloro-2-methylpyrimidine

• ChemBase ID: 286862
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: Cc1ncc(Cl)cn1
• Canonical SMILES: Clc1cnc(nc1)C
• InChI: InChI=1S/C5H5ClN2/c1-4-7-2-5(6)3-8-4/h2-3H,1H3
• InChIKey: UISREOKYJBBYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylpyrimidine
• IUPAC Traditional name: 5-chloro-2-methylpyrimidine
• Synonyms: 5-Chloro-2-methylpyrimidine

Database IDs

• CAS Number: 54198-89-9
• MDL Number: MFCD10574686
• PubChem SID: 180672393
• PubChem CID: 295765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.118866
• LogD (pH = 7.4): 1.1189103
• Log P: 1.1189109
• Molar Refractivity: 32.1515 cm^3
• Polarizability: 12.231177 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%