4-chloro-5-methylpyrimidine

• ChemBase ID: 67240
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: c1nc(c(cn1)C)Cl
• Canonical SMILES: Cc1cncnc1Cl
• InChI: InChI=1S/C5H5ClN2/c1-4-2-7-3-8-5(4)6/h2-3H,1H3
• InChIKey: RPDVPWWBNQKLAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methylpyrimidine
• IUPAC Traditional name: 4-chloro-5-methylpyrimidine
• Synonyms: 4-Chloro-5-methylpyrimidine

Database IDs

• CAS Number: 51957-32-5
• MDL Number: MFCD08236809
• PubChem SID: 162032976
• PubChem CID: 13126905

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3873459
• LogD (pH = 7.4): 1.3873783
• Log P: 1.3873787
• Molar Refractivity: 33.6296 cm^3
• Polarizability: 12.268734 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+%; 97%; 98%