2-(chloromethyl)-4-methoxy-6-methylpyrimidine

• ChemBase ID: 243999
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1c(nc(cc1OC)C)CCl
• Canonical SMILES: COc1cc(C)nc(n1)CCl
• InChI: InChI=1S/C7H9ClN2O/c1-5-3-7(11-2)10-6(4-8)9-5/h3H,4H2,1-2H3
• InChIKey: KTKPARIXPPJCLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-methoxy-6-methylpyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-4-methoxy-6-methylpyrimidine
• Synonyms: 2-(chloromethyl)-4-methoxy-6-methylpyrimidine

Database IDs

• MDL Number: MFCD20633743
• PubChem SID: 164299909
• PubChem CID: 13165317

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7621647
• LogD (pH = 7.4): 1.7629126
• Log P: 1.7629222
• Molar Refractivity: 43.4681 cm^3
• Polarizability: 16.53677 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%