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

• ChemBase ID: 18859
• Molecular Formular: C9H7FN2S
• Molecular Mass: 194.2286832
• Monoisotopic Mass: 194.03139745
• SMILES: n1c(c2c(F)cccc2)csc1N
• Canonical SMILES: Nc1scc(n1)c1ccccc1F
• InChI: InChI=1S/C9H7FN2S/c10-7-4-2-1-3-6(7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
• InChIKey: MYAAMOSMVGVCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02664014
• PubChem SID: 160982166
• PubChem CID: 2737696

CALCULATED PROPERTIES

• Acid pKa: 16.62631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6511657
• LogD (pH = 7.4): 2.6629872
• Log P: 2.6631403
• Molar Refractivity: 50.4207 cm^3
• Polarizability: 19.842363 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.479

Safety Information

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

Product Information

• Purity: 95%