3,8-dibromoimidazo[1,2-a]pyridine-6-carbonitrile

• ChemBase ID: 51167
• Molecular Formular: C8H3Br2N3
• Molecular Mass: 300.93752
• Monoisotopic Mass: 298.86937111
• SMILES: n12c(ncc1Br)c(cc(c2)C#N)Br
• Canonical SMILES: N#Cc1cc(Br)c2n(c1)c(Br)cn2
• InChI: InChI=1S/C8H3Br2N3/c9-6-1-5(2-11)4-13-7(10)3-12-8(6)13/h1,3-4H
• InChIKey: XHYHJZWIYPCQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,8-dibromoimidazo[1,2-a]pyridine-6-carbonitrile
• IUPAC Traditional name: 3,8-dibromoimidazo[1,2-a]pyridine-6-carbonitrile
• Synonyms: 3,8-Dibromo-6-cyanoimidazo[1,2-a]pyridine; 3,8-Dibromoimidazo[1,2-a]pyridine-6-carbonitrile

Database IDs

• MDL Number: MFCD16140277
• PubChem SID: 162055930
• PubChem CID: 50853156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8187648
• LogD (pH = 7.4): 1.8530477
• Log P: 1.8535063
• Molar Refractivity: 56.6856 cm^3
• Polarizability: 21.14291 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 198 °C; 195-198°C

Safety Information

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

Product Information

• Purity: >95%