4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine

• ChemBase ID: 245309
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: n1c(scc1c1ccccc1)NCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNc1scc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N2S/c1-3-7-14(8-4-1)11-12-18-17-19-16(13-20-17)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,18,19)
• InChIKey: WEEYMMXMBFJUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine
• Synonyms: 4-phenyl-N-(2-phenylethyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 79069-94-6
• MDL Number: MFCD00867578
• PubChem SID: 164301219
• PubChem CID: 54339

CALCULATED PROPERTIES

• Acid pKa: 15.798636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8340755
• LogD (pH = 7.4): 4.835262
• Log P: 4.8352766
• Molar Refractivity: 85.0653 cm^3
• Polarizability: 33.440216 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 5.228

Product Information

• Purity: 95%