4-(4-bromophenyl)-5-methanesulfonyl-1,3-thiazol-2-amine

• ChemBase ID: 44485
• Molecular Formular: C10H9BrN2O2S2
• Molecular Mass: 333.22466
• Monoisotopic Mass: 331.92888154
• SMILES: c1(sc(nc1c1ccc(cc1)Br)N)S(=O)(=O)C
• Canonical SMILES: Brc1ccc(cc1)c1nc(sc1S(=O)(=O)C)N
• InChI: InChI=1S/C10H9BrN2O2S2/c1-17(14,15)9-8(13-10(12)16-9)6-2-4-7(11)5-3-6/h2-5H,1H3,(H2,12,13)
• InChIKey: VPCJEZJIASXALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-5-methanesulfonyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-bromophenyl)-5-methanesulfonyl-1,3-thiazol-2-amine
• Synonyms: 4-(4-Bromophenyl)-5-(methylsulfonyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09972236
• PubChem SID: 162049248
• PubChem CID: 25918871

CALCULATED PROPERTIES

• Molar Refractivity: 70.9906 cm^3
• Polarizability: 29.056221 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.647067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2954776
• LogD (pH = 7.4): 2.2954953
• Log P: 2.2954955

PROPERTIES

Physical Property

• Melting Point: 253 - 255 °C; 253-255°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%