methyl 2-methyl-3-oxo-3-(pyrazin-2-yl)propanoate

• ChemBase ID: 283141
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: C(C(=O)c1nccnc1)(C(=O)OC)C
• Canonical SMILES: CC(C(=O)OC)C(=O)c1cnccn1
• InChI: InChI=1S/C9H10N2O3/c1-6(9(13)14-2)8(12)7-5-10-3-4-11-7/h3-6H,1-2H3
• InChIKey: TVMXIGKZHSBQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-oxo-3-(pyrazin-2-yl)propanoate
• IUPAC Traditional name: methyl 2-methyl-3-oxo-3-(pyrazin-2-yl)propanoate
• Synonyms: methyl 2-methyl-3-oxo-3-(pyrazin-2-yl)propanoate; 2-Methyl-3-oxo-3-(2-pyrazinyl)propionic acid methyl ester; Methyl 2-methyl-3-oxo-3-(2-pyrazinyl)propionate

Database IDs

• MDL Number: MFCD06245585
• PubChem SID: 180668672
• PubChem CID: 11333018

CALCULATED PROPERTIES

• Acid pKa: 11.215432
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.062506385
• LogD (pH = 7.4): 0.062441688
• Log P: 0.062507585
• Molar Refractivity: 47.4627 cm^3
• Polarizability: 18.640383 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0050

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%