bis(4-methylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 229841
• Molecular Formular: C17H16N2S
• Molecular Mass: 280.38734
• Monoisotopic Mass: 280.10341952
• SMILES: c1(c(sc(n1)N)c1ccc(cc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1sc(nc1c1ccc(cc1)C)N
• InChI: InChI=1S/C17H16N2S/c1-11-3-7-13(8-4-11)15-16(20-17(18)19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H2,18,19)
• InChIKey: DLANDBNUPHBVOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-methylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: bis(4-methylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4,5-Di-p-tolyl-thiazol-2-ylamine

Database IDs

• CAS Number: 102026-45-9
• MDL Number: MFCD03655002
• PubChem SID: 164285751
• PubChem CID: 2382939

CALCULATED PROPERTIES

• Acid pKa: 17.07838
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1796966
• LogD (pH = 7.4): 5.191066
• Log P: 5.1912127
• Molar Refractivity: 85.207 cm^3
• Polarizability: 34.785877 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 4.823

Product Information

• Purity: 95%