methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate

• ChemBase ID: 291647
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: O=C(OC)CCc1ncc(CCC(=O)OC)nc1
• Canonical SMILES: COC(=O)CCc1ncc(nc1)CCC(=O)OC
• InChI: InChI=1S/C12H16N2O4/c1-17-11(15)5-3-9-7-14-10(8-13-9)4-6-12(16)18-2/h7-8H,3-6H2,1-2H3
• InChIKey: CAVDNRICPLKYEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate
• IUPAC Traditional name: methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate
• Synonyms: Dimethyl 3,3'-(pyrazine-2,5-diyl)dipropanoate

Database IDs

• CAS Number: 77479-01-7
• MDL Number: MFCD18433415
• PubChem SID: 180677178
• PubChem CID: 606437

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.25784692
• LogD (pH = 7.4): -0.2578451
• Log P: -0.2578451
• Molar Refractivity: 62.252 cm^3
• Polarizability: 24.867968 Å^3
• Polar Surface Area: 78.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%