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

• ChemBase ID: 113261
• Molecular Formular: C16H14N2S
• Molecular Mass: 266.36076
• Monoisotopic Mass: 266.08776946
• SMILES: n1c(scc1c1ccc(Cc2ccccc2)cc1)N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C16H14N2S/c17-16-18-15(11-19-16)14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H2,17,18)
• InChIKey: XYDVHKCVOMGRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-benzylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Benzylphenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD01816130
• PubChem SID: 162098752
• PubChem CID: 3768902

CALCULATED PROPERTIES

• Acid pKa: 16.705704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5966787
• LogD (pH = 7.4): 4.612033
• Log P: 4.612232
• Molar Refractivity: 79.9415 cm^3
• Polarizability: 31.589958 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.136

Product Information

• Purity: 95+%