4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 167091
• Molecular Formular: C6H4Cl2N2OS
• Molecular Mass: 223.07976
• Monoisotopic Mass: 221.94213912
• SMILES: c1(nc(nc(c1C=O)Cl)SC)Cl
• Canonical SMILES: CSc1nc(Cl)c(c(n1)Cl)C=O
• InChI: InChI=1S/C6H4Cl2N2OS/c1-12-6-9-4(7)3(2-11)5(8)10-6/h2H,1H3
• InChIKey: MRHGOAKYYORQGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4,6-dichloro-2-(methylsulfanyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(Methylthio)-4,6-dichloropyrimidine-5-carboxaldehyde; 4,6-Dichloro-2-(methylthio)-5-pyrimidinecarboxaldehyde; 4,6-Dichloro-2-methylsulfanylpyrimidine-5-carboxaldehyde; 4,6-Dichloro-2-(methylthio)-5-formylpyrimidine; 4,6-Dichloro-2-(methylthio)pyrimidine-5-carbaldehyde; 4,6-DICHLORO-2-METHYLSULFANYL-PYRIMIDINE-5-CARBALDEHYDE

Database IDs

• CAS Number: 33097-11-9
• PubChem SID: 162261224
• PubChem CID: 4614004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7176847
• LogD (pH = 7.4): 2.7176847
• Log P: 2.7176847
• Molar Refractivity: 53.7434 cm^3
• Polarizability: 19.417217 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate
• Apperance: Pale Yellow Solid
• Melting Point: 82-84°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 95+%; 98%