tert-butyl 3-bromo-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carboxylate

• ChemBase ID: 64714
• Molecular Formular: C11H16BrN3O2
• Molecular Mass: 302.16764
• Monoisotopic Mass: 301.04258877
• SMILES: n12c(ncc1Br)CN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2Br)OC(C)(C)C
• InChI: InChI=1S/C11H16BrN3O2/c1-11(2,3)17-10(16)14-4-5-15-8(12)6-13-9(15)7-14/h6H,4-5,7H2,1-3H3
• InChIKey: YTGNTPFZMKDHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-5H,6H,8H-imidazo[1,2-a]pyrazine-7-carboxylate
• Synonyms: 7-Boc-3-bromo-5,6-dihydro-8H-imidazo[1,2-a]pyrazine; tert-Butyl 3-bromo-5,6-dihydroimidazo[1,2-a]pyrazine-7(8H)-carboxylate

Database IDs

• CAS Number: 949922-61-6
• MDL Number: MFCD09701262
• PubChem SID: 162030453
• PubChem CID: 37819064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.19244
• LogD (pH = 7.4): 1.289324
• Log P: 1.2907434
• Molar Refractivity: 66.9154 cm^3
• Polarizability: 26.030209 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%