2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 10514
• Molecular Formular: C10H15BrN4O
• Molecular Mass: 287.1563
• Monoisotopic Mass: 286.04292312
• SMILES: c1c(cnc(n1)N1CCN(CC1)CCO)Br
• Canonical SMILES: OCCN1CCN(CC1)c1ncc(cn1)Br
• InChI: InChI=1S/C10H15BrN4O/c11-9-7-12-10(13-8-9)15-3-1-14(2-4-15)5-6-16/h7-8,16H,1-6H2
• InChIKey: ZZAGRUBMUDIADL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(5-Bromopyrimidin-2-yl)piperazin-1-yl]ethanol

Database IDs

• CAS Number: 849021-42-7
• MDL Number: MFCD03452782
• PubChem SID: 160973821
• PubChem CID: 2761037

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79322296
• LogD (pH = 7.4): 0.6025659
• Log P: 0.76233554
• Molar Refractivity: 67.0621 cm^3
• Polarizability: 25.03818 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-99°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%