5-bromo-2-(piperazin-1-yl)pyrimidine

• ChemBase ID: 10512
• Molecular Formular: C8H11BrN4
• Molecular Mass: 243.10374
• Monoisotopic Mass: 242.01670837
• SMILES: c1c(cnc(n1)N1CCNCC1)Br
• Canonical SMILES: Brc1cnc(nc1)N1CCNCC1
• InChI: InChI=1S/C8H11BrN4/c9-7-5-11-8(12-6-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2
• InChIKey: YHWLBBPOKRHVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(piperazin-1-yl)pyrimidine
• Synonyms: 5-bromo-2-piperazin-1-ylpyrimidine; 5-Bromo-2-(piperazin-1yl)pyrimidine; 1-(5-Bromopyrimidin-2-yl)piperazine; 5-Bromo-2-(piperazin-1-yl)pyrimidine

Database IDs

• CAS Number: 99931-82-5
• MDL Number: MFCD01314280
• PubChem SID: 160973819
• PubChem CID: 2757175

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.842904
• LogD (pH = 7.4): -0.23362318
• Log P: 1.0693896
• Molar Refractivity: 55.4751 cm^3
• Polarizability: 20.716469 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C; 77-79°C
• Hydrophobicity(logP): 0.264

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%; 98%