4-chloro-6-methylpyrimidine

• ChemBase ID: 66754
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: c1nc(cc(n1)C)Cl
• Canonical SMILES: Cc1ncnc(c1)Cl
• InChI: InChI=1S/C5H5ClN2/c1-4-2-5(6)8-3-7-4/h2-3H,1H3
• InChIKey: MVAXKFAQKTWRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methylpyrimidine
• IUPAC Traditional name: 4-chloro-6-methylpyrimidine
• Synonyms: 4-Chloro-6-methyl-1,3-diazine; 4-Chloro-6-methylpyrimidine

Database IDs

• CAS Number: 3435-25-4
• MDL Number: MFCD02322991
• PubChem SID: 162032490
• PubChem CID: 581796

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0051421
• LogD (pH = 7.4): 1.0053252
• Log P: 1.0053275
• Molar Refractivity: 33.1799 cm^3
• Polarizability: 12.267741 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Partition Coefficient: 0.823
• Hydrophobicity(logP): 0.938

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%