2-(chloromethyl)-4,6-dimethoxypyrimidine

• ChemBase ID: 88349
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: n1c(nc(cc1OC)OC)CCl
• Canonical SMILES: COc1cc(OC)nc(n1)CCl
• InChI: InChI=1S/C7H9ClN2O2/c1-11-6-3-7(12-2)10-5(4-8)9-6/h3H,4H2,1-2H3
• InChIKey: BWCCPOQIMGGGQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4,6-dimethoxypyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-4,6-dimethoxypyrimidine
• Synonyms: (4,6-Dimethoxypyrimidin-2-yl)methyl chloride; 2-(Chloromethyl)-4,6-dimethoxypyrimidine; 2-Chloromethyl-4,6-dimethoxypyrimidine

Database IDs

• CAS Number: 114108-86-0
• MDL Number: MFCD00274539
• PubChem SID: 162075315
• PubChem CID: 10965279

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9924321
• LogD (pH = 7.4): 1.9924846
• Log P: 1.9924853
• Molar Refractivity: 45.6533 cm^3
• Polarizability: 17.345448 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-42°C

Safety Information

• Storage Warning: Toxic/Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%