2-chloro-4-methoxy-6-methylpyrimidine

• ChemBase ID: 274647
• Molecular Formular: C6H7ClN2O
• Molecular Mass: 158.58558
• Monoisotopic Mass: 158.02469053
• SMILES: n1c(nc(cc1OC)C)Cl
• Canonical SMILES: COc1cc(C)nc(n1)Cl
• InChI: InChI=1S/C6H7ClN2O/c1-4-3-5(10-2)9-6(7)8-4/h3H,1-2H3
• InChIKey: HBGCZKKCKKDPOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methoxy-6-methylpyrimidine
• IUPAC Traditional name: 2-chloro-4-methoxy-6-methylpyrimidine
• Synonyms: 2-chloro-4-methoxy-6-methylpyrimidine

Database IDs

• MDL Number: MFCD08689881
• PubChem SID: 164330557
• PubChem CID: 12490571

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5264268
• LogD (pH = 7.4): 1.526442
• Log P: 1.5264423
• Molar Refractivity: 39.5891 cm^3
• Polarizability: 14.884606 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C
• Hydrophobicity(logP): 1.863

Product Information

• Purity: 95%