methyl 3-methylpyrazine-2-carboxylate

• ChemBase ID: 291874
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: COC(=O)c1c(C)nccn1
• Canonical SMILES: Cc1nccnc1C(=O)OC
• InChI: InChI=1S/C7H8N2O2/c1-5-6(7(10)11-2)9-4-3-8-5/h3-4H,1-2H3
• InChIKey: AUDOINDPGADJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methylpyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-methylpyrazine-2-carboxylate
• Synonyms: Methyl 3-methylpyrazine-2-carboxylate; 3-methyl-pyrazine-2-carboxylic acid methyl ester; 3-METHYLPYRAZINE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 41110-29-6
• MDL Number: MFCD08705766
• PubChem SID: 180677405
• PubChem CID: 13153469

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1414027
• LogD (pH = 7.4): -0.14140159
• Log P: -0.14140157
• Molar Refractivity: 37.989 cm^3
• Polarizability: 14.77813 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%; min 98%