5-chloropyrimidine-2-carbaldehyde

• ChemBase ID: 803654
• Molecular Formular: C5H3ClN2O
• Molecular Mass: 142.54312
• Monoisotopic Mass: 141.99339041
• SMILES: c1(cnc(nc1)C=O)Cl
• Canonical SMILES: O=Cc1ncc(cn1)Cl
• InChI: InChI=1S/C5H3ClN2O/c6-4-1-7-5(3-9)8-2-4/h1-3H
• InChIKey: ACZIIAYMCSXFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropyrimidine-2-carbaldehyde
• IUPAC Traditional name: 5-chloropyrimidine-2-carbaldehyde
• Synonyms: 5-CHLOROPYRIMIDINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 944900-20-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.400389
• LogD (pH = 7.4): 1.4003894
• Log P: 1.4003894
• Molar Refractivity: 33.7588 cm^3
• Polarizability: 12.448735 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%