4-(2-phenyl-1,3-thiazol-4-yl)aniline

• ChemBase ID: 113843
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: n1c(scc1c1ccc(N)cc1)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C15H12N2S/c16-13-8-6-11(7-9-13)14-10-18-15(17-14)12-4-2-1-3-5-12/h1-10H,16H2
• InChIKey: IOPGDXLYFPHBLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenyl-1,3-thiazol-4-yl)aniline
• IUPAC Traditional name: 4-(2-phenyl-1,3-thiazol-4-yl)aniline
• Synonyms: 4-(2-Phenyl-thiazol-4-yl)-phenylamine

Database IDs

• CAS Number: 25021-48-1
• MDL Number: MFCD04971846
• PubChem SID: 162099346
• PubChem CID: 2049903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8568604
• LogD (pH = 7.4): 3.8609068
• Log P: 3.8609586
• Molar Refractivity: 85.8326 cm^3
• Polarizability: 30.54776 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.42

Product Information

• Purity: 95+%