5-bromo-4-(3-methoxyphenyl)pyrimidine

• ChemBase ID: 75542
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: n1cnc(c(c1)Br)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1ncncc1Br
• InChI: InChI=1S/C11H9BrN2O/c1-15-9-4-2-3-8(5-9)11-10(12)6-13-7-14-11/h2-7H,1H3
• InChIKey: RLIIAQQLKMFFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(3-methoxyphenyl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-(3-methoxyphenyl)pyrimidine
• Synonyms: 5-Bromo-4-(3-methoxyphenyl)pyrimidine 98%

Database IDs

• MDL Number: MFCD09800945
• PubChem SID: 162040460
• PubChem CID: 26369920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6938608
• LogD (pH = 7.4): 2.693892
• Log P: 2.6938925
• Molar Refractivity: 61.5725 cm^3
• Polarizability: 24.725275 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant