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

• ChemBase ID: 273729
• Molecular Formular: C7H5BrN2S2
• Molecular Mass: 261.162
• Monoisotopic Mass: 259.90775217
• SMILES: c1(nc(sc1)N)c1cc(cs1)Br
• Canonical SMILES: Brc1csc(c1)c1csc(n1)N
• InChI: InChI=1S/C7H5BrN2S2/c8-4-1-6(11-2-4)5-3-12-7(9)10-5/h1-3H,(H2,9,10)
• InChIKey: SIIORNBJZBILQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838689
• PubChem SID: 164329639
• PubChem CID: 12890347

CALCULATED PROPERTIES

• Acid pKa: 16.571402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0583751
• LogD (pH = 7.4): 3.0662377
• Log P: 3.066339
• Molar Refractivity: 54.717 cm^3
• Polarizability: 21.730957 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.08

Product Information

• Purity: 95%