4-(pyrazin-2-yl)benzoic acid

• ChemBase ID: 78852
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: n1cc(ncc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nccnc1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-7-12-5-6-13-10/h1-7H,(H,14,15)
• InChIKey: DCCMRHMNLNXEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrazin-2-yl)benzoic acid
• IUPAC Traditional name: 4-(pyrazin-2-yl)benzoic acid
• Synonyms: 4-Pyrazin-2-ylbenzoic acid; 4-(pyrazin-2-yl)benzoic acid

Database IDs

• CAS Number: 216060-23-0
• MDL Number: MFCD08669901
• PubChem SID: 162043615
• PubChem CID: 11458301

CALCULATED PROPERTIES

• Acid pKa: 3.8970046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38024738
• LogD (pH = 7.4): -1.9866937
• Log P: 1.2285596
• Molar Refractivity: 53.7646 cm^3
• Polarizability: 21.809458 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.623

Product Information

• Purity: 95%