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

• ChemBase ID: 64603
• Molecular Formular: C9H13BrClN3O2
• Molecular Mass: 310.57542
• Monoisotopic Mass: 308.98796635
• SMILES: c1(c(n2c(n1)CNCC2)Br)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1nc2n(c1Br)CCNC2.Cl
• InChI: InChI=1S/C9H12BrN3O2.ClH/c1-2-15-9(14)7-8(10)13-4-3-11-5-6(13)12-7;/h11H,2-5H2,1H3;1H
• InChIKey: ZQYGKSLNKWCJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 3-bromo-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxylate hydrochloride
• Synonyms: Ethyl 3-bromo-5,6,7,8-tetrahydroimidazo-[1,2-a]pyrazine-2-carboxylate hydrochloride

Database IDs

• CAS Number: 1170568-70-3
• MDL Number: MFCD10566311
• PubChem SID: 162030342
• PubChem CID: 44118263

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6945301
• LogD (pH = 7.4): 0.4700486
• Log P: 0.55368555
• Molar Refractivity: 58.3222 cm^3
• Polarizability: 22.686617 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%