4-chloro-5-methoxypyrimidine

• ChemBase ID: 117155
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1(c(OC)cncn1)Cl
• Canonical SMILES: COc1cncnc1Cl
• InChI: InChI=1S/C5H5ClN2O/c1-9-4-2-7-3-8-5(4)6/h2-3H,1H3
• InChIKey: CTMIYYREUVYVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxypyrimidine
• IUPAC Traditional name: 4-chloro-5-methoxypyrimidine
• Synonyms: 4-chloro-5-methoxypyrimidine

Database IDs

• CAS Number: 695-85-2
• MDL Number: MFCD09966063
• PubChem SID: 162101916
• PubChem CID: 11008039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.716257
• LogD (pH = 7.4): 0.7162857
• Log P: 0.71628606
• Molar Refractivity: 35.0516 cm^3
• Polarizability: 13.094421 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.48

Product Information

• Purity: 95+%