2-(5-bromothiophen-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde

• ChemBase ID: 259038
• Molecular Formular: C12H7BrN2OS
• Molecular Mass: 307.16578
• Monoisotopic Mass: 305.94624585
• SMILES: c1(nc2n(c1C=O)cccc2)c1sc(cc1)Br
• Canonical SMILES: O=Cc1c(nc2n1cccc2)c1ccc(s1)Br
• InChI: InChI=1S/C12H7BrN2OS/c13-10-5-4-9(17-10)12-8(7-16)15-6-2-1-3-11(15)14-12/h1-7H
• InChIKey: VPZSQUJYQITRNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde
• Synonyms: 2-(5-bromothiophen-2-yl)imidazo[1,2-a]pyridine-3-carbaldehyde

Database IDs

• MDL Number: MFCD05177443
• PubChem SID: 164314948
• PubChem CID: 16767587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.127272
• LogD (pH = 7.4): 3.136901
• Log P: 3.137025
• Molar Refractivity: 70.8347 cm^3
• Polarizability: 27.615393 Å^3
• Polar Surface Area: 34.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 3.871

Product Information

• Purity: 95%