2-(chloromethyl)pyrimidine-4-carbaldehyde

• ChemBase ID: 803675
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1c(nc(nc1)CCl)C=O
• Canonical SMILES: ClCc1nccc(n1)C=O
• InChI: InChI=1S/C6H5ClN2O/c7-3-6-8-2-1-5(4-10)9-6/h1-2,4H,3H2
• InChIKey: QSNPGEXYAWLFFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(chloromethyl)pyrimidine-4-carbaldehyde
• Synonyms: 2-(CHLOROMETHYL)PYRIMIDINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 944901-34-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6141095
• LogD (pH = 7.4): 1.6141098
• Log P: 1.6141098
• Molar Refractivity: 38.2987 cm^3
• Polarizability: 14.184618 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%