4-[(5-bromopyrimidin-2-yl)oxy]benzoic acid

• ChemBase ID: 66629
• Molecular Formular: C11H7BrN2O3
• Molecular Mass: 295.08888
• Monoisotopic Mass: 293.96400409
• SMILES: C(=O)(c1ccc(cc1)Oc1ncc(cn1)Br)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ncc(cn1)Br
• InChI: InChI=1S/C11H7BrN2O3/c12-8-5-13-11(14-6-8)17-9-3-1-7(2-4-9)10(15)16/h1-6H,(H,15,16)
• InChIKey: BGVNFFKTAKKZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-bromopyrimidin-2-yl)oxy]benzoic acid
• IUPAC Traditional name: 4-[(5-bromopyrimidin-2-yl)oxy]benzoic acid
• Synonyms: 4-(5-Bromopyrimidin-2-yloxy)benzoic acid

Database IDs

• CAS Number: 1086379-56-7
• MDL Number: MFCD09743707
• PubChem SID: 162032366
• PubChem CID: 27274827

CALCULATED PROPERTIES

• Acid pKa: 4.2372775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3716706
• LogD (pH = 7.4): -0.35260668
• Log P: 2.6551442
• Molar Refractivity: 63.7881 cm^3
• Polarizability: 24.180708 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%