1-(4-bromophenyl)-5-chloro-2-(dimethylamino)-1H-imidazole-4-carbaldehyde

• ChemBase ID: 255264
• Molecular Formular: C12H11BrClN3O
• Molecular Mass: 328.59224
• Monoisotopic Mass: 326.97740167
• SMILES: c1(n(c(c(n1)C=O)Cl)c1ccc(cc1)Br)N(C)C
• Canonical SMILES: O=Cc1nc(n(c1Cl)c1ccc(cc1)Br)N(C)C
• InChI: InChI=1S/C12H11BrClN3O/c1-16(2)12-15-10(7-18)11(14)17(12)9-5-3-8(13)4-6-9/h3-7H,1-2H3
• InChIKey: MZCOGNPEHXRVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-5-chloro-2-(dimethylamino)-1H-imidazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-bromophenyl)-5-chloro-2-(dimethylamino)imidazole-4-carbaldehyde
• Synonyms: 1-(4-bromophenyl)-5-chloro-2-(dimethylamino)-1H-imidazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD11821411
• PubChem SID: 164311174
• PubChem CID: 39869491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7870045
• LogD (pH = 7.4): 3.7926278
• Log P: 3.7927
• Molar Refractivity: 86.5358 cm^3
• Polarizability: 28.88449 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 4.05

Product Information

• Purity: 95%