5-(methoxycarbonyl)pyrazine-2-carboxylic acid

• ChemBase ID: 245824
• Molecular Formular: C7H6N2O4
• Molecular Mass: 182.13354
• Monoisotopic Mass: 182.03275668
• SMILES: c1(ncc(nc1)C(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)c1cnc(cn1)C(=O)O
• InChI: InChI=1S/C7H6N2O4/c1-13-7(12)5-3-8-4(2-9-5)6(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: NHTJPSWLHXHXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxycarbonyl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)pyrazine-2-carboxylic acid
• Synonyms: 5-(methoxycarbonyl)pyrazine-2-carboxylic acid

Database IDs

• MDL Number: MFCD14581974
• PubChem SID: 164301734
• PubChem CID: 18668114

CALCULATED PROPERTIES

• Acid pKa: 3.3177972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3953474
• LogD (pH = 7.4): -3.6516216
• Log P: -0.22933851
• Molar Refractivity: 40.2817 cm^3
• Polarizability: 15.517901 Å^3
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.317

Product Information

• Purity: 95%