2-chloro-5-methylpyrimidine

• ChemBase ID: 64770
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: n1c(ncc(c1)C)Cl
• Canonical SMILES: Cc1cnc(nc1)Cl
• InChI: InChI=1S/C5H5ClN2/c1-4-2-7-5(6)8-3-4/h2-3H,1H3
• InChIKey: APRMCBSTMFKLEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22536-61-4
• MDL Number: MFCD09260903
• PubChem SID: 162030509
• PubChem CID: 581719

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4717071
• LogD (pH = 7.4): 1.4717072
• Log P: 1.4717072
• Molar Refractivity: 33.2621 cm^3
• Polarizability: 12.325363 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.938

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%