1-(5-bromopyridin-2-yl)piperazine

• ChemBase ID: 92126
• Molecular Formular: C9H12BrN3
• Molecular Mass: 242.11568
• Monoisotopic Mass: 241.0214594
• SMILES: N1(c2ncc(cc2)Br)CCNCC1
• Canonical SMILES: Brc1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C9H12BrN3/c10-8-1-2-9(12-7-8)13-5-3-11-4-6-13/h1-2,7,11H,3-6H2
• InChIKey: UBJBNGGYLBVCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(5-bromopyridin-2-yl)piperazine
• Synonyms: 1-(5-bromopyridin-2-yl)piperazine; 5-Bromo-2-(piperazin-1-yl)pyridine

Database IDs

• CAS Number: 73406-97-0
• MDL Number: MFCD04115056
• PubChem SID: 162078824
• PubChem CID: 16414227

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2725435
• LogD (pH = 7.4): 0.2937071
• Log P: 1.690899
• Molar Refractivity: 57.0214 cm^3
• Polarizability: 21.526709 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.013

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 96%; 98%