ethyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate

• ChemBase ID: 101406
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: N1(c2nc(cnc2)C)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)c1cncc(n1)C
• InChI: InChI=1S/C13H19N3O2/c1-3-18-13(17)11-4-6-16(7-5-11)12-9-14-8-10(2)15-12/h8-9,11H,3-7H2,1-2H3
• InChIKey: OSGKXJODRWCFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(6-methylpyrazin-2-yl)piperidine-4-carboxylate

Database IDs

• CAS Number: 886851-60-1
• MDL Number: MFCD09025898
• PubChem SID: 162088215
• PubChem CID: 18525900

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94692844
• LogD (pH = 7.4): 0.9475769
• Log P: 0.94758517
• Molar Refractivity: 68.9774 cm^3
• Polarizability: 26.226782 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%