4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 16876
• Molecular Formular: C10H9FN2S
• Molecular Mass: 208.2552632
• Monoisotopic Mass: 208.04704752
• SMILES: c1(c2nc(sc2)N)cc(c(cc1)F)C
• Canonical SMILES: Nc1scc(n1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C10H9FN2S/c1-6-4-7(2-3-8(6)11)9-5-14-10(12)13-9/h2-5H,1H3,(H2,12,13)
• InChIKey: XJPFIMKKTVFXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-amine; 2-Amino-4-(4-fluoro-3-methylphenyl)-1,3-thiazole 98%; 4-(4-Fluoro-3-methyl-phenyl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD00042158
• PubChem SID: 160980183
• PubChem CID: 2756433

CALCULATED PROPERTIES

• Acid pKa: 16.70627
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1609995
• LogD (pH = 7.4): 3.176362
• Log P: 3.1765616
• Molar Refractivity: 55.4619 cm^3
• Polarizability: 21.594803 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.902

Safety Information

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

Product Information

• Purity: 95%