7-tert-butyl 2-ethyl 5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate

• ChemBase ID: 70668
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: c12CN(CCn1cc(n2)C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1nc2n(c1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21N3O4/c1-5-20-12(18)10-8-16-6-7-17(9-11(16)15-10)13(19)21-14(2,3)4/h8H,5-7,9H2,1-4H3
• InChIKey: UQNMISYKKAQDDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butyl 2-ethyl 5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate
• IUPAC Traditional name: 7-tert-butyl 2-ethyl 5H,6H,8H-imidazo[1,2-a]pyrazine-2,7-dicarboxylate
• Synonyms: 7-tert-Butyl 2-ethyl 5,6-dihydroimidazo-[1,2-a]pyrazine-2,7(8H)-dicarboxylate; 7-tert-Butyl 2-ethyl 5,6-dihydroimidazo[1,2-a]pyrazine-2,7(8H)-dicarboxylate

Database IDs

• CAS Number: 1053656-22-6
• MDL Number: MFCD09878582
• PubChem SID: 162036381
• PubChem CID: 51358634

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.365627
• LogD (pH = 7.4): 1.3677435
• Log P: 1.3677706
• Molar Refractivity: 75.9125 cm^3
• Polarizability: 29.400537 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%