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

• ChemBase ID: 25250
• Molecular Formular: C15H12N2S
• Molecular Mass: 252.33418
• Monoisotopic Mass: 252.07211939
• SMILES: n1c(scc1c1ccc(cc1)c1ccccc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H12N2S/c16-15-17-14(10-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H2,16,17)
• InChIKey: HTAUVJPDFDVVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-phenylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-phenylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(1,1'-Biphenyl-4-yl)-1,3-thiazol-2-amine; 4-Biphenyl-4-yl-thiazol-2-ylamine; 2-Amino-4-(4-biphenylyl)thiazole; 2-氨基-4-(4-联苯基)噻唑

Database IDs

• CAS Number: 2834-79-9
• MDL Number: MFCD00047059
• PubChem SID: 160988557
• PubChem CID: 76075

CALCULATED PROPERTIES

• Acid pKa: 16.703236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1521797
• LogD (pH = 7.4): 4.167465
• Log P: 4.1676636
• Molar Refractivity: 75.3405 cm^3
• Polarizability: 31.25156 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.215

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%