6-(chloromethyl)-2-(4-methoxyphenoxymethyl)pyrimidin-4-ol

• ChemBase ID: 86632
• Molecular Formular: C13H13ClN2O3
• Molecular Mass: 280.70692
• Monoisotopic Mass: 280.06146997
• SMILES: n1c(cc(nc1COc1ccc(cc1)OC)CCl)O
• Canonical SMILES: COc1ccc(cc1)OCc1nc(O)cc(n1)CCl
• InChI: InChI=1S/C13H13ClN2O3/c1-18-10-2-4-11(5-3-10)19-8-12-15-9(7-14)6-13(17)16-12/h2-6H,7-8H2,1H3,(H,15,16,17)
• InChIKey: LSAMOUHCGBJSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-2-(4-methoxyphenoxymethyl)pyrimidin-4-ol
• IUPAC Traditional name: 6-(chloromethyl)-2-(4-methoxyphenoxymethyl)pyrimidin-4-ol
• Synonyms: 6-(chloromethyl)-2-[(4-methoxyphenoxy)methyl]pyrimidin-4-ol

Database IDs

• CAS Number: 266679-47-4
• MDL Number: MFCD00221198
• PubChem SID: 162073748
• PubChem CID: 2799670

CALCULATED PROPERTIES

• Acid pKa: 11.54107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9716105
• LogD (pH = 7.4): 2.9715805
• Log P: 2.971611
• Molar Refractivity: 71.4111 cm^3
• Polarizability: 27.486624 Å^3
• Polar Surface Area: 64.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%