1-(5-bromo-1,3-thiazol-2-yl)piperazine

• ChemBase ID: 804173
• Molecular Formular: C7H10BrN3S
• Molecular Mass: 248.1434
• Monoisotopic Mass: 246.97788034
• SMILES: C1CNCCN1c1sc(cn1)Br
• Canonical SMILES: Brc1cnc(s1)N1CCNCC1
• InChI: InChI=1S/C7H10BrN3S/c8-6-5-10-7(12-6)11-3-1-9-2-4-11/h5,9H,1-4H2
• InChIKey: JYESJZJBOOVSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-(5-bromo-1,3-thiazol-2-yl)piperazine
• Synonyms: 1-(5-BROMO-THIAZOL-2-YL)-PIPERAZINE

Database IDs

• CAS Number: 223514-48-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0793719
• LogD (pH = 7.4): 0.5373571
• Log P: 1.8231527
• Molar Refractivity: 52.7064 cm^3
• Polarizability: 20.38642 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%