5-bromo-4-methoxy-2-(piperazin-1-yl)pyrimidine

• ChemBase ID: 92125
• Molecular Formular: C9H13BrN4O
• Molecular Mass: 273.12972
• Monoisotopic Mass: 272.02727306
• SMILES: N1(c2ncc(c(n2)OC)Br)CCNCC1
• Canonical SMILES: COc1nc(ncc1Br)N1CCNCC1
• InChI: InChI=1S/C9H13BrN4O/c1-15-8-7(10)6-12-9(13-8)14-4-2-11-3-5-14/h6,11H,2-5H2,1H3
• InChIKey: IWAONNULVXFHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxy-2-(piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-methoxy-2-(piperazin-1-yl)pyrimidine
• Synonyms: 5-bromo-4-methoxy-2-(piperazin-1-yl)pyrimidine; 5-Bromo-2-(piperazin-1-yl)-4-methoxypyrimidine

Database IDs

• CAS Number: 885267-38-9
• MDL Number: MFCD07781226
• PubChem SID: 162078823
• PubChem CID: 16414240

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4004076
• LogD (pH = 7.4): 0.21336739
• Log P: 1.5061759
• Molar Refractivity: 62.2518 cm^3
• Polarizability: 23.28891 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.467

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%