3-(4-bromophenyl)-2-(dimethylamino)-3H-thieno[2,3-d]imidazole-5-carboxylic acid

• ChemBase ID: 255625
• Molecular Formular: C14H12BrN3O2S
• Molecular Mass: 366.23298
• Monoisotopic Mass: 364.98335964
• SMILES: n1(c2c(nc1N(C)C)cc(s2)C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)n1c(nc2c1sc(c2)C(=O)O)N(C)C
• InChI: InChI=1S/C14H12BrN3O2S/c1-17(2)14-16-10-7-11(13(19)20)21-12(10)18(14)9-5-3-8(15)4-6-9/h3-7H,1-2H3,(H,19,20)
• InChIKey: UMHKWEVMUSNGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-2-(dimethylamino)-3H-thieno[2,3-d]imidazole-5-carboxylic acid
• IUPAC Traditional name: 3-(4-bromophenyl)-2-(dimethylamino)thieno[2,3-d]imidazole-5-carboxylic acid
• Synonyms: 3-(4-bromophenyl)-2-(dimethylamino)-3H-thieno[2,3-d]imidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11505370
• PubChem SID: 164311535
• PubChem CID: 39869528

CALCULATED PROPERTIES

• Acid pKa: 2.8086557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0761685
• LogD (pH = 7.4): 0.72857004
• Log P: 2.8085241
• Molar Refractivity: 94.5574 cm^3
• Polarizability: 32.90533 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.834

Product Information

• Purity: 95%