methyl 3-hydroxypyrazine-2-carboxylate

• ChemBase ID: 69102
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c(nccn1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1nccnc1O
• InChI: InChI=1S/C6H6N2O3/c1-11-6(10)4-5(9)8-3-2-7-4/h2-3H,1H3,(H,8,9)
• InChIKey: YVUBNSIFWJGXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxypyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-hydroxypyrazine-2-carboxylate
• Synonyms: Methyl 2-hydroxy-3-pyrazinecarboxylate; Methyl 3-hydroxypyrazine-2-carboxylate

Database IDs

• CAS Number: 27825-20-3
• MDL Number: MFCD03093338
• PubChem SID: 162034831
• PubChem CID: 1514283

CALCULATED PROPERTIES

• Acid pKa: 10.955482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.66811895
• LogD (pH = 7.4): 0.6680018
• Log P: 0.66812044
• Molar Refractivity: 35.6919 cm^3
• Polarizability: 13.707098 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%