1-(4-bromo-1,3-thiazol-2-yl)piperazine

• ChemBase ID: 804852
• Molecular Formular: C7H10BrN3S
• Molecular Mass: 248.1434
• Monoisotopic Mass: 246.97788034
• SMILES: s1c(nc(c1)Br)N1CCNCC1
• Canonical SMILES: Brc1csc(n1)N1CCNCC1
• InChI: InChI=1S/C7H10BrN3S/c8-6-5-12-7(10-6)11-3-1-9-2-4-11/h5,9H,1-4H2
• InChIKey: CSONQEZENAVGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-(4-bromo-1,3-thiazol-2-yl)piperazine
• Synonyms: 4-BROMO-2-(PIPERAZIN-1-YL)THIAZOLE

Database IDs

• CAS Number: 668484-59-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0403968
• LogD (pH = 7.4): 0.57581156
• Log P: 1.8626788
• Molar Refractivity: 54.3887 cm^3
• Polarizability: 20.402784 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%