methyl 5-methylpyrazine-2-carboxylate

• ChemBase ID: 247856
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(ncc(nc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc(cn1)C
• InChI: InChI=1S/C7H8N2O2/c1-5-3-9-6(4-8-5)7(10)11-2/h3-4H,1-2H3
• InChIKey: CRBOSZMVDHYLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methylpyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-methylpyrazine-2-carboxylate
• Synonyms: methyl 5-methylpyrazine-2-carboxylate

Database IDs

• CAS Number: 41110-33-2
• MDL Number: MFCD04116910
• PubChem SID: 164303766
• PubChem CID: 465065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.14140224
• LogD (pH = 7.4): -0.14140159
• Log P: -0.14140157
• Molar Refractivity: 37.989 cm^3
• Polarizability: 14.777405 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.174

Product Information

• Purity: 95%; 95+%