methyl 2-(pyrazin-2-yl)propanoate

• ChemBase ID: 236915
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(C(=O)OC)(c1nccnc1)C
• Canonical SMILES: CC(c1cnccn1)C(=O)OC
• InChI: InChI=1S/C8H10N2O2/c1-6(8(11)12-2)7-5-9-3-4-10-7/h3-6H,1-2H3
• InChIKey: CDDUYOBBAAAKMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(pyrazin-2-yl)propanoate
• IUPAC Traditional name: methyl 2-(pyrazin-2-yl)propanoate
• Synonyms: methyl 2-(pyrazin-2-yl)propanoate

Database IDs

• MDL Number: MFCD19622586
• PubChem SID: 164292825
• PubChem CID: 63968586

CALCULATED PROPERTIES

• Acid pKa: 19.957836
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25037682
• LogD (pH = 7.4): 0.25037986
• Log P: 0.25037992
• Molar Refractivity: 42.0234 cm^3
• Polarizability: 16.692568 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.325

Product Information

• Purity: 95%