1-bromo-5H,6H,7H,8H-imidazo[1,5-a]pyrazine hydrochloride

• ChemBase ID: 287939
• Molecular Formular: C6H9BrClN3
• Molecular Mass: 238.51276
• Monoisotopic Mass: 236.96683698
• SMILES: Brc1c2CNCCn2cn1.Cl
• Canonical SMILES: Brc1ncn2c1CNCC2.Cl
• InChI: InChI=1S/C6H8BrN3.ClH/c7-6-5-3-8-1-2-10(5)4-9-6;/h4,8H,1-3H2;1H
• InChIKey: DNTPDNVYYJOFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-5H,6H,7H,8H-imidazo[1,5-a]pyrazine hydrochloride
• IUPAC Traditional name: 1-bromo-5H,6H,7H,8H-imidazo[1,5-a]pyrazine hydrochloride
• Synonyms: 1-Bromo-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine hydrochloride

Database IDs

• CAS Number: 1188264-68-7
• MDL Number: MFCD13152216
• PubChem SID: 180673470
• PubChem CID: 52988167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.99904317
• LogD (pH = 7.4): 0.25375396
• Log P: 0.35955152
• Molar Refractivity: 43.531 cm^3
• Polarizability: 16.341314 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%