3-(pyrazin-2-yloxy)benzoic acid

• ChemBase ID: 276482
• Molecular Formular: C11H8N2O3
• Molecular Mass: 216.19282
• Monoisotopic Mass: 216.05349213
• SMILES: C(=O)(c1cc(Oc2nccnc2)ccc1)O
• Canonical SMILES: OC(=O)c1cccc(c1)Oc1cnccn1
• InChI: InChI=1S/C11H8N2O3/c14-11(15)8-2-1-3-9(6-8)16-10-7-12-4-5-13-10/h1-7H,(H,14,15)
• InChIKey: WGJMHXFXZDFTOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrazin-2-yloxy)benzoic acid
• IUPAC Traditional name: 3-(pyrazin-2-yloxy)benzoic acid
• Synonyms: 3-(pyrazin-2-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD14695256
• PubChem SID: 164332392
• PubChem CID: 54594209

CALCULATED PROPERTIES

• Acid pKa: 3.81749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3951576
• LogD (pH = 7.4): -1.9640733
• Log P: 1.2902286
• Molar Refractivity: 55.5547 cm^3
• Polarizability: 21.229141 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.529

Product Information

• Purity: 95%