5-(3-fluorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 285318
• Molecular Formular: C9H7FN2S
• Molecular Mass: 194.2286832
• Monoisotopic Mass: 194.03139745
• SMILES: s1c(ncc1c1cc(F)ccc1)N
• Canonical SMILES: Fc1cccc(c1)c1cnc(s1)N
• InChI: InChI=1S/C9H7FN2S/c10-7-3-1-2-6(4-7)8-5-12-9(11)13-8/h1-5H,(H2,11,12)
• InChIKey: IUYAPOXGFKGVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(3-fluorophenyl)-1,3-thiazol-2-amine
• Synonyms: 5-(3-fluorophenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD11846734
• PubChem SID: 180670849
• PubChem CID: 20829952

CALCULATED PROPERTIES

• Acid pKa: 17.066006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1961231
• LogD (pH = 7.4): 2.2729042
• Log P: 2.273996
• Molar Refractivity: 50.5768 cm^3
• Polarizability: 19.83976 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.479

Product Information

• Purity: 95%