5-bromo-2-ethoxypyrimidine

• ChemBase ID: 63898
• Molecular Formular: C6H7BrN2O
• Molecular Mass: 203.03658
• Monoisotopic Mass: 201.97417485
• SMILES: c1(ncc(cn1)Br)OCC
• Canonical SMILES: CCOc1ncc(cn1)Br
• InChI: InChI=1S/C6H7BrN2O/c1-2-10-6-8-3-5(7)4-9-6/h3-4H,2H2,1H3
• InChIKey: GNSREVHIXMTHFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethoxypyrimidine
• IUPAC Traditional name: 5-bromo-2-ethoxypyrimidine
• Synonyms: 5-Bromo-2-ethoxypyrimidine

Database IDs

• CAS Number: 17758-11-1
• MDL Number: MFCD07375135
• PubChem SID: 162029637
• PubChem CID: 16427141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6964097
• LogD (pH = 7.4): 1.6964108
• Log P: 1.6964108
• Molar Refractivity: 41.5029 cm^3
• Polarizability: 15.875105 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%; 99%