5-[(4-bromophenyl)sulfanyl]-1,3-thiazol-2-amine

• ChemBase ID: 44566
• Molecular Formular: C9H7BrN2S2
• Molecular Mass: 287.19928
• Monoisotopic Mass: 285.92340223
• SMILES: s1c(ncc1Sc1ccc(Br)cc1)N
• Canonical SMILES: Brc1ccc(cc1)Sc1cnc(s1)N
• InChI: InChI=1S/C9H7BrN2S2/c10-6-1-3-7(4-2-6)13-8-5-12-9(11)14-8/h1-5H,(H2,11,12)
• InChIKey: OZSLQISXRKZGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-bromophenyl)sulfanyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(4-bromophenyl)sulfanyl]-1,3-thiazol-2-amine
• Synonyms: 5-[(4-Bromophenyl)sulfanyl]-1,3-thiazol-2-ylamine; 5-[(4-Bromophenyl)sulphanyl]-1,3-thiazol-2-ylamine; 2-Amino-5-[(4-bromophenyl)thio]-1,3-thiazole

Database IDs

• CAS Number: 90484-42-7
• MDL Number: MFCD09027190
• PubChem SID: 162049329
• PubChem CID: 24213894

CALCULATED PROPERTIES

• Acid pKa: 16.611452
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5894728
• LogD (pH = 7.4): 3.6105835
• Log P: 3.6108608
• Molar Refractivity: 64.9069 cm^3
• Polarizability: 24.72048 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176 °C; 174-176°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%