4-chloro-2-methoxypyrimidine

• ChemBase ID: 69043
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1(nc(ccn1)Cl)OC
• Canonical SMILES: COc1nc(Cl)ccn1
• InChI: InChI=1S/C5H5ClN2O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
• InChIKey: XCAMEGPUILTZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxypyrimidine
• IUPAC Traditional name: 4-chloro-2-methoxypyrimidine
• Synonyms: 4-Chloro-2-methoxypyrimidine

Database IDs

• CAS Number: 51421-99-9
• MDL Number: MFCD09025734
• PubChem SID: 162034772
• PubChem CID: 575230

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3950622
• LogD (pH = 7.4): 1.395072
• Log P: 1.3950721
• Molar Refractivity: 34.9976 cm^3
• Polarizability: 13.083498 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%