6-bromoimidazo[1,2-a]pyrimidine

• ChemBase ID: 44169
• Molecular Formular: C6H4BrN3
• Molecular Mass: 198.02006
• Monoisotopic Mass: 196.95885914
• SMILES: c12n(cc(cn1)Br)ccn2
• Canonical SMILES: Brc1cnc2n(c1)ccn2
• InChI: InChI=1S/C6H4BrN3/c7-5-3-9-6-8-1-2-10(6)4-5/h1-4H
• InChIKey: BQMWMOQCMFLRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoimidazo[1,2-a]pyrimidine
• IUPAC Traditional name: 6-bromoimidazo[1,2-a]pyrimidine
• Synonyms: 6-Bromoimidazo[1,2-a]pyrimidine

Database IDs

• CAS Number: 865156-68-9
• MDL Number: MFCD09261434
• PubChem SID: 162048932
• PubChem CID: 26967622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.571599
• LogD (pH = 7.4): 0.57599115
• Log P: 0.57604754
• Molar Refractivity: 42.4124 cm^3
• Polarizability: 15.346875 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C; 215 - 216 °C; 215-216°C
• Hydrophobicity(logP): 1.171

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%