3-bromoimidazo[1,2-a]pyrimidine

• ChemBase ID: 41246
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: n12c(ncc1Br)nccc2
• Canonical SMILES: Brc1cnc2n1cccn2
• InChI: InChI=1S/C6H4BrN3/c7-5-4-9-6-8-2-1-3-10(5)6/h1-4H
• InChIKey: GNHZXUKWLSWKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoimidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 3-bromoimidazo[1,2-a]pyrimidine
• Synonyms: 3-Bromoimidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 6840-45-5
• MDL Number: MFCD06200962
• PubChem SID: 162046009
• PubChem CID: 2763871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.27601394
• LogD (pH = 7.4): 0.27639812
• Log P: 0.276403
• Molar Refractivity: 42.1944 cm^3
• Polarizability: 15.384679 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95+%