methyl 5-hydroxypyrazine-2-carboxylate

• ChemBase ID: 67124
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(cnc(cn1)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C6H6N2O3/c1-11-6(10)4-2-8-5(9)3-7-4/h2-3H,1H3,(H,8,9)
• InChIKey: VNFXNPFSTYYFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-hydroxypyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-hydroxypyrazine-2-carboxylate
• Synonyms: Methyl 5-hydroxypyrazine-2-carboxylate

Database IDs

• CAS Number: 13924-95-3
• MDL Number: MFCD08273469
• PubChem SID: 162032860
• PubChem CID: 8027173

CALCULATED PROPERTIES

• Acid pKa: 9.739584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.018095827
• LogD (pH = 7.4): 0.01616885
• Log P: 0.01812046
• Molar Refractivity: 35.6919 cm^3
• Polarizability: 13.705315 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.035

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%