4-(3-bromothiophen-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 42574
• Molecular Formular: C7H5BrN2S2
• Molecular Mass: 261.162
• Monoisotopic Mass: 259.90775217
• SMILES: c1(nc(sc1)N)c1c(ccs1)Br
• Canonical SMILES: Nc1scc(n1)c1sccc1Br
• InChI: InChI=1S/C7H5BrN2S2/c8-4-1-2-11-6(4)5-3-12-7(9)10-5/h1-3H,(H2,9,10)
• InChIKey: KDFFKELZLXZNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromothiophen-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3-bromothiophen-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(3-bromothiophen-2-yl)-1,3-thiazol-2-amine; 4-(3-Bromo-2-thienyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 81216-90-2
• MDL Number: MFCD00793890
• PubChem SID: 162047337
• PubChem CID: 1488439

CALCULATED PROPERTIES

• Acid pKa: 16.54206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.059131
• LogD (pH = 7.4): 3.0662475
• Log P: 3.066339
• Molar Refractivity: 54.717 cm^3
• Polarizability: 21.735052 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C; 154 - 156 °C; 154-156°C
• Hydrophobicity(logP): 2.78

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%