5-(4-bromophenoxy)pyrazine-2-carboxylic acid

• ChemBase ID: 57548
• Molecular Formular: C11H7BrN2O3
• Molecular Mass: 295.08888
• Monoisotopic Mass: 293.96400409
• SMILES: c1(ncc(nc1)Oc1ccc(Br)cc1)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)Oc1cnc(cn1)C(=O)O
• InChI: InChI=1S/C11H7BrN2O3/c12-7-1-3-8(4-2-7)17-10-6-13-9(5-14-10)11(15)16/h1-6H,(H,15,16)
• InChIKey: AWKMMCMZHQDUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenoxy)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenoxy)pyrazine-2-carboxylic acid
• Synonyms: 5-(4-Bromophenoxy)pyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13248689
• PubChem SID: 162062311
• PubChem CID: 46318252

CALCULATED PROPERTIES

• Acid pKa: 3.5741153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5242827
• LogD (pH = 7.4): -0.90714574
• Log P: 2.4448316
• Molar Refractivity: 62.8055 cm^3
• Polarizability: 24.177097 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