4,6-dichloro-2-methoxypyrimidine

• ChemBase ID: 67949
• Molecular Formular: C5H4Cl2N2O
• Molecular Mass: 179.00406
• Monoisotopic Mass: 177.97006812
• SMILES: c1(nc(cc(n1)Cl)Cl)OC
• Canonical SMILES: COc1nc(Cl)cc(n1)Cl
• InChI: InChI=1S/C5H4Cl2N2O/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3
• InChIKey: WDELVDLDINRUQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-methoxypyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-methoxypyrimidine
• Synonyms: 4,6-Dichloro-2-methoxypyrimidine; 4,6-Dichloro-2-methoxy-pyrimidine; 4,6-Dichloro-2-methoxy-pyrimidine; 4,6-Dichloro-2-methoxy-1,3-diazine; 4,6-Dichloropyrimidin-2-yl methyl ether

Database IDs

• CAS Number: 1074-40-4
• MDL Number: MFCD03428360
• PubChem SID: 162033682
• PubChem CID: 12052160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2192938
• LogD (pH = 7.4): 2.2192938
• Log P: 2.2192938
• Molar Refractivity: 40.8637 cm^3
• Polarizability: 15.1178875 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 53-55°C; 53-55°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant/Stench/Store at -20°C/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%