2-bromo-4-methoxypyrimidine

• ChemBase ID: 67764
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: c1(nccc(n1)OC)Br
• Canonical SMILES: COc1ccnc(n1)Br
• InChI: InChI=1S/C5H5BrN2O/c1-9-4-2-3-7-5(6)8-4/h2-3H,1H3
• InChIKey: OHOBULDCIMBMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methoxypyrimidine
• IUPAC Traditional name: 2-bromo-4-methoxypyrimidine
• Synonyms: 2-Bromo-6-methoxypyrimidine

Database IDs

• CAS Number: 944709-74-4
• MDL Number: MFCD09702031
• PubChem SID: 162033499
• PubChem CID: 26370247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.545123
• LogD (pH = 7.4): 1.5451248
• Log P: 1.5451249
• Molar Refractivity: 37.5965 cm^3
• Polarizability: 14.176042 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%