2-[5-(4-aminophenyl)-4-bromothiophen-2-yl]acetamide

• ChemBase ID: 285252
• Molecular Formular: C12H11BrN2OS
• Molecular Mass: 311.19754
• Monoisotopic Mass: 309.97754598
• SMILES: c1(c(cc(s1)CC(=O)N)Br)c1ccc(N)cc1
• Canonical SMILES: NC(=O)Cc1cc(c(s1)c1ccc(cc1)N)Br
• InChI: InChI=1S/C12H11BrN2OS/c13-10-5-9(6-11(15)16)17-12(10)7-1-3-8(14)4-2-7/h1-5H,6,14H2,(H2,15,16)
• InChIKey: HRPRHTXGMDBWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-aminophenyl)-4-bromothiophen-2-yl]acetamide
• IUPAC Traditional name: 2-[5-(4-aminophenyl)-4-bromothiophen-2-yl]acetamide
• Synonyms: 2-[5-(4-aminophenyl)-4-bromothiophen-2-yl]acetamide

Database IDs

• MDL Number: MFCD20731222
• PubChem SID: 180670783
• PubChem CID: 56828119

CALCULATED PROPERTIES

• Acid pKa: 15.246419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2985795
• LogD (pH = 7.4): 2.3006644
• Log P: 2.300691
• Molar Refractivity: 73.3212 cm^3
• Polarizability: 28.709152 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.617

Product Information

• Purity: 95%