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

• ChemBase ID: 98453
• Molecular Formular: C9H7FN2S
• Molecular Mass: 194.2286832
• Monoisotopic Mass: 194.03139745
• SMILES: n1c(scc1c1cccc(c1)F)N
• Canonical SMILES: Fc1cccc(c1)c1csc(n1)N
• InChI: InChI=1S/C9H7FN2S/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
• InChIKey: XBHHILITQUEDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 446065-20-9
• MDL Number: MFCD03094297
• PubChem SID: 162084879
• PubChem CID: 777996

CALCULATED PROPERTIES

• Acid pKa: 16.694387
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6479633
• LogD (pH = 7.4): 2.6629457
• Log P: 2.6631403
• Molar Refractivity: 50.4207 cm^3
• Polarizability: 19.835154 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 2.479

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%