[4-(4-phenylphenyl)-1,3-thiazol-2-yl]methanamine

• ChemBase ID: 235018
• Molecular Formular: C16H14N2S
• Molecular Mass: 266.36076
• Monoisotopic Mass: 266.08776946
• SMILES: n1c(csc1CN)c1ccc(cc1)c1ccccc1
• Canonical SMILES: NCc1scc(n1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H14N2S/c17-10-16-18-15(11-19-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11H,10,17H2
• InChIKey: RTHXSCLXINJFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-phenylphenyl)-1,3-thiazol-2-yl]methanamine
• IUPAC Traditional name: [4-(4-phenylphenyl)-1,3-thiazol-2-yl]methanamine
• Synonyms: [4-(4-phenylphenyl)-1,3-thiazol-2-yl]methanamine

Database IDs

• MDL Number: MFCD05221845
• PubChem SID: 164290928
• PubChem CID: 4044753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1834536
• LogD (pH = 7.4): 2.8771405
• Log P: 3.5112746
• Molar Refractivity: 78.9672 cm^3
• Polarizability: 33.52413 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.424

Product Information

• Purity: 95%