4-(4-fluorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 14843
• Molecular Formular: C9H7FN2S
• Molecular Mass: 194.2286832
• Monoisotopic Mass: 194.03139745
• SMILES: n1c(scc1c1ccc(cc1)F)N
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C9H7FN2S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
• InChIKey: WSOKJBHBMAGBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-fluorophenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Fluorophenyl)-1,3-thiazol-2-amine; 4-(4-fluorophenyl)thiazol-2-amine; 2-Amino-4-(4-fluorophenyl)-1,3-thiazole

Database IDs

• CAS Number: 77815-14-6
• MDL Number: MFCD01086598
• PubChem SID: 160978150
• PubChem CID: 722371

CALCULATED PROPERTIES

• Acid pKa: 16.70677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.647558
• LogD (pH = 7.4): 2.6629403
• Log P: 2.6631403
• Molar Refractivity: 50.4207 cm^3
• Polarizability: 19.83165 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 110 °C; 102-110°C
• Partition Coefficient: 2.241

Safety Information

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

Product Information

• Purity: >95%; 95%; 98%