methyl 4-[(5-bromopyrimidin-2-yl)oxy]benzoate

• ChemBase ID: 66628
• Molecular Formular: C12H9BrN2O3
• Molecular Mass: 309.11546
• Monoisotopic Mass: 307.97965416
• SMILES: C(=O)(c1ccc(cc1)Oc1ncc(cn1)Br)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ncc(cn1)Br
• InChI: InChI=1S/C12H9BrN2O3/c1-17-11(16)8-2-4-10(5-3-8)18-12-14-6-9(13)7-15-12/h2-7H,1H3
• InChIKey: CVRYSDLIBPCSQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(5-bromopyrimidin-2-yl)oxy]benzoate
• IUPAC Traditional name: methyl 4-[(5-bromopyrimidin-2-yl)oxy]benzoate
• Synonyms: Methyl 4-(5-bromopyrimidin-2-yloxy)benzoate

Database IDs

• CAS Number: 926304-76-9
• MDL Number: MFCD09743706
• PubChem SID: 162032365
• PubChem CID: 27274825

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.001038
• LogD (pH = 7.4): 3.0010383
• Log P: 3.0010383
• Molar Refractivity: 68.5572 cm^3
• Polarizability: 26.217096 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%