5-bromo-4-methoxypyrimidine

• ChemBase ID: 294732
• Molecular Formular: C5H5BrN2O
• Molecular Mass: 189.01
• Monoisotopic Mass: 187.95852479
• SMILES: COc1ncncc1Br
• Canonical SMILES: COc1ncncc1Br
• InChI: InChI=1S/C5H5BrN2O/c1-9-5-4(6)2-7-3-8-5/h2-3H,1H3
• InChIKey: GGTJMKOJYGIIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxypyrimidine
• IUPAC Traditional name: 5-bromo-4-methoxypyrimidine
• Synonyms: 5-Bromo-4-methoxypyrimidine

Database IDs

• CAS Number: 4319-85-1
• MDL Number: MFCD00234066
• PubChem SID: 180680263
• PubChem CID: 12270081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2550536
• LogD (pH = 7.4): 1.2552716
• Log P: 1.2552743
• Molar Refractivity: 37.1218 cm^3
• Polarizability: 14.087885 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%