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

• ChemBase ID: 113842
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: n1c(scc1c1cc(N)ccc1)c1ccccc1
• Canonical SMILES: Nc1cccc(c1)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C15H12N2S/c16-13-8-4-7-12(9-13)14-10-18-15(17-14)11-5-2-1-3-6-11/h1-10H,16H2
• InChIKey: YYUPEYOWOHWJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 134812-32-1
• MDL Number: MFCD02050584
• PubChem SID: 162099345
• PubChem CID: 737901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8527644
• LogD (pH = 7.4): 3.8608544
• Log P: 3.8609586
• Molar Refractivity: 85.8326 cm^3
• Polarizability: 30.553495 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.457

Product Information

• Purity: 95+%; 98%