4-bromo-2-methoxypyrimidine

• ChemBase ID: 65212
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: n1c(nccc1Br)OC
• Canonical SMILES: COc1nc(Br)ccn1
• InChI: InChI=1S/C5H5BrN2O/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
• InChIKey: PVSARKGLAVSMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methoxypyrimidine
• IUPAC Traditional name: 4-bromo-2-methoxypyrimidine
• Synonyms: 4-Bromo-2-methoxypyrimidine; 4-Bromo-2-methoxy-1,3-diazine

Database IDs

• CAS Number: 959240-72-3
• MDL Number: MFCD09879097
• PubChem SID: 162030951
• PubChem CID: 44119193

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5451219
• LogD (pH = 7.4): 1.5451248
• Log P: 1.5451249
• Molar Refractivity: 37.5965 cm^3
• Polarizability: 14.129177 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 98%