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

• ChemBase ID: 117692
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: n1c(csc1c1ccccc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1csc(n1)c1ccccc1
• InChI: InChI=1S/C15H12N2S/c16-13-9-5-4-8-12(13)14-10-18-15(17-14)11-6-2-1-3-7-11/h1-10H,16H2
• InChIKey: FSUNMAKDBOKTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenyl-1,3-thiazol-4-yl)aniline
• IUPAC Traditional name: 2-(2-phenyl-1,3-thiazol-4-yl)aniline
• Synonyms: [2-(2-phenyl-1,3-thiazol-4-yl)phenyl]amine

Database IDs

• MDL Number: MFCD13339845
• PubChem SID: 162102755
• PubChem CID: 12252011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8588052
• LogD (pH = 7.4): 3.8609314
• Log P: 3.8609586
• Molar Refractivity: 85.8326 cm^3
• Polarizability: 30.553158 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.418

Product Information

• Purity: 95+%