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

• ChemBase ID: 263035
• Molecular Formular: C9H6ClFN2S
• Molecular Mass: 228.6737432
• Monoisotopic Mass: 227.9924251
• SMILES: n1c(csc1N)c1cc(c(cc1)F)Cl
• Canonical SMILES: Nc1scc(n1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H6ClFN2S/c10-6-3-5(1-2-7(6)11)8-4-14-9(12)13-8/h1-4H,(H2,12,13)
• InChIKey: LOILNLAYTYETKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03424575
• PubChem SID: 164318945
• PubChem CID: 2757600

CALCULATED PROPERTIES

• Acid pKa: 16.702232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2517617
• LogD (pH = 7.4): 3.266987
• Log P: 3.267185
• Molar Refractivity: 55.2255 cm^3
• Polarizability: 21.768944 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.195

Product Information

• Purity: 95%