6-chloropyrimidine-4-carbaldehyde

• ChemBase ID: 803729
• Molecular Formular: C5H3ClN2O
• Molecular Mass: 142.54312
• Monoisotopic Mass: 141.99339041
• SMILES: c1c(ncnc1Cl)C=O
• Canonical SMILES: Clc1cc(C=O)ncn1
• InChI: InChI=1S/C5H3ClN2O/c6-5-1-4(2-9)7-3-8-5/h1-3H
• InChIKey: VFORWTKKMGPWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloropyrimidine-4-carbaldehyde
• IUPAC Traditional name: 6-chloropyrimidine-4-carbaldehyde
• Synonyms: 6-CHLOROPYRIMIDINE-4-CARBALDEHYDE

Database IDs

• CAS Number: 933702-16-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2610016
• LogD (pH = 7.4): 1.2610028
• Log P: 1.2610028
• Molar Refractivity: 34.7872 cm^3
• Polarizability: 12.478088 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%