3-hydroxypyrazine-2-carboxylic acid

• ChemBase ID: 68230
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1(c(nccn1)O)C(=O)O
• Canonical SMILES: OC(=O)c1nccnc1O
• InChI: InChI=1S/C5H4N2O3/c8-4-3(5(9)10)6-1-2-7-4/h1-2H,(H,7,8)(H,9,10)
• InChIKey: FJZRUSFQHBBTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxypyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-hydroxypyrazine-2-carboxylic acid
• Synonyms: 3-Hydroxypyrazine-2-carboxylic acid; 3-hydroxy-2-pyrazinecarboxylic acid; 2-HYDROXY-3-PYRAZINECARBOXYLIC ACID; 2-Carboxy-3-hydroxypyrazine

Database IDs

• CAS Number: 20737-42-2
• MDL Number: MFCD00235136
• PubChem SID: 162033962
• PubChem CID: 565962

CALCULATED PROPERTIES

• Acid pKa: 3.014542
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9548843
• LogD (pH = 7.4): -2.9542313
• Log P: 0.5222264
• Molar Refractivity: 30.9228 cm^3
• Polarizability: 11.673 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%