2-(chloromethyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 803885
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1(cnc(nc1)CCl)C=O
• Canonical SMILES: ClCc1ncc(cn1)C=O
• InChI: InChI=1S/C6H5ClN2O/c7-1-6-8-2-5(4-10)3-9-6/h2-4H,1H2
• InChIKey: SHQDOUUPDCKQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(chloromethyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(CHLOROMETHYL)PYRIMIDINE-5-CARBALDEHYDE

Database IDs

• CAS Number: 944899-62-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8396683
• LogD (pH = 7.4): 0.8396686
• Log P: 0.8396686
• Molar Refractivity: 38.6839 cm^3
• Polarizability: 14.180981 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%