4-(4-phenoxyphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 11132
• Molecular Formular: C15H12N2OS
• Molecular Mass: 268.33358
• Monoisotopic Mass: 268.06703401
• SMILES: n1c(scc1c1ccc(Oc2ccccc2)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C15H12N2OS/c16-15-17-14(10-19-15)11-6-8-13(9-7-11)18-12-4-2-1-3-5-12/h1-10H,(H2,16,17)
• InChIKey: AZZJNMYKYSAYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-phenoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Phenoxy-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 105512-82-1
• MDL Number: MFCD00713365
• PubChem SID: 160974439
• PubChem CID: 780598

CALCULATED PROPERTIES

• Acid pKa: 16.708412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.005097
• LogD (pH = 7.4): 4.020525
• Log P: 4.0207257
• Molar Refractivity: 76.4451 cm^3
• Polarizability: 30.521727 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Partition Coefficient: 3.698
• Hydrophobicity(logP): 4.425

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%