3-bromo-7-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxylic acid

• ChemBase ID: 64602
• Molecular Formular: C12H16BrN3O4
• Molecular Mass: 346.17714
• Monoisotopic Mass: 345.03241801
• SMILES: c1(nc2n(c1Br)CCN(C(=O)OC(C)(C)C)C2)C(=O)O
• Canonical SMILES: O=C(N1CCn2c(C1)nc(c2Br)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H16BrN3O4/c1-12(2,3)20-11(19)15-4-5-16-7(6-15)14-8(9(16)13)10(17)18/h4-6H2,1-3H3,(H,17,18)
• InChIKey: HBAHRFFATYWHKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-[(tert-butoxy)carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-7-(tert-butoxycarbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-2-carboxylic acid
• Synonyms: 7-(tert-Butoxycarbonyl)-3-bromo-5,6,7,8-tetrahydro-imidazo[1,2-a]pyrazine-2-carboxylic acid

Database IDs

• CAS Number: 1000576-71-5
• MDL Number: MFCD09878581
• PubChem SID: 162030341
• PubChem CID: 37818901

CALCULATED PROPERTIES

• Acid pKa: 1.7187549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.047033
• LogD (pH = 7.4): -2.1284864
• Log P: 0.7645955
• Molar Refractivity: 73.7996 cm^3
• Polarizability: 28.551115 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%