5-bromo-2-(1H-pyrrol-1-yl)pyrimidine

• ChemBase ID: 42391
• Molecular Formular: C8H6BrN3
• Molecular Mass: 224.05734
• Monoisotopic Mass: 222.97450921
• SMILES: c1(n2cccc2)ncc(cn1)Br
• Canonical SMILES: Brc1cnc(nc1)n1cccc1
• InChI: InChI=1S/C8H6BrN3/c9-7-5-10-8(11-6-7)12-3-1-2-4-12/h1-6H
• InChIKey: QOVHYYVLNOSCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1H-pyrrol-1-yl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-(pyrrol-1-yl)pyrimidine
• Synonyms: 5-Bromo-2-(1H-pyrrol-1-yl)pyrimidine

Database IDs

• CAS Number: 478258-70-7
• MDL Number: MFCD01871728
• PubChem SID: 162047154
• PubChem CID: 1488172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4587877
• LogD (pH = 7.4): 2.4587927
• Log P: 2.4587927
• Molar Refractivity: 60.0435 cm^3
• Polarizability: 18.706535 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%