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

• ChemBase ID: 26256
• Molecular Formular: C15H18N2S
• Molecular Mass: 258.38182
• Monoisotopic Mass: 258.11906959
• SMILES: n1c(scc1c1ccc(cc1)C1CCCCC1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C15H18N2S/c16-15-17-14(10-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h6-11H,1-5H2,(H2,16,17)
• InChIKey: MWEXZTFCZYULFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclohexylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-cyclohexylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Cyclohexylphenyl)-1,3-thiazol-2-amine; 4-(4-Cyclohexyl-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 105512-86-5
• MDL Number: MFCD01993687
• PubChem SID: 160989563
• PubChem CID: 853542

CALCULATED PROPERTIES

• Acid pKa: 16.706305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.619857
• LogD (pH = 7.4): 4.6352277
• Log P: 4.6354275
• Molar Refractivity: 76.3959 cm^3
• Polarizability: 30.447206 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 4.947

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%