2-cyclopropyl-4-(4-phenylphenyl)-1,3-thiazole

• ChemBase ID: 299974
• Molecular Formular: C18H15NS
• Molecular Mass: 277.3834
• Monoisotopic Mass: 277.09252049
• SMILES: c1(ccc(cc1)c1nc(sc1)C1CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1csc(n1)C1CC1
• InChI: InChI=1S/C18H15NS/c1-2-4-13(5-3-1)14-6-8-15(9-7-14)17-12-20-18(19-17)16-10-11-16/h1-9,12,16H,10-11H2
• InChIKey: ZGFVNJMOZOGCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-(4-phenylphenyl)-1,3-thiazole
• IUPAC Traditional name: 2-cyclopropyl-4-(4-phenylphenyl)-1,3-thiazole
• Synonyms: 4-(4-Biphenylyl)-2-cyclopropylthiazole

Database IDs

• MDL Number: MFCD22682945
• PubChem SID: 180685505
• PubChem CID: 73996310

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2149444
• LogD (pH = 7.4): 5.2151976
• Log P: 5.2152004
• Molar Refractivity: 83.0067 cm^3
• Polarizability: 34.870026 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%