4-chloro-2-(methoxymethyl)-6-methylpyrimidine

• ChemBase ID: 280194
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1c(cc(nc1COC)C)Cl
• Canonical SMILES: COCc1nc(C)cc(n1)Cl
• InChI: InChI=1S/C7H9ClN2O/c1-5-3-6(8)10-7(9-5)4-11-2/h3H,4H2,1-2H3
• InChIKey: LRAIBXGPDUQUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(methoxymethyl)-6-methylpyrimidine
• IUPAC Traditional name: 4-chloro-2-(methoxymethyl)-6-methylpyrimidine
• Synonyms: 4-chloro-2-(methoxymethyl)-6-methylpyrimidine

Database IDs

• MDL Number: MFCD11043806
• PubChem SID: 180665725
• PubChem CID: 13153422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3834593
• LogD (pH = 7.4): 1.3834685
• Log P: 1.3834686
• Molar Refractivity: 44.2577 cm^3
• Polarizability: 16.658045 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.736

Product Information

• Purity: 95%