3-phenylpyrazine-2-carboxylic acid

• ChemBase ID: 70274
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: c1(c(nccn1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nccnc1c1ccccc1
• InChI: InChI=1S/C11H8N2O2/c14-11(15)10-9(12-6-7-13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)
• InChIKey: DQLZTJMUULVRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-phenylpyrazine-2-carboxylic acid
• Synonyms: 3-Phenyl-2-pyrazinecarboxylic acid

Database IDs

• CAS Number: 2881-85-8
• MDL Number: MFCD02181157
• PubChem SID: 162035997
• PubChem CID: 1512655

CALCULATED PROPERTIES

• Acid pKa: 3.3591306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.51531726
• LogD (pH = 7.4): -1.7992424
• Log P: 1.6144099
• Molar Refractivity: 53.3926 cm^3
• Polarizability: 21.824446 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%