5-methyl-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 233774
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: c1(nc(sc1C)N)c1cc(c(cc1C)C)C
• Canonical SMILES: Nc1nc(c(s1)C)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C13H16N2S/c1-7-5-9(3)11(6-8(7)2)12-10(4)16-13(14)15-12/h5-6H,1-4H3,(H2,14,15)
• InChIKey: OXFISNMEGPNATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-methyl-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-amine
• Synonyms: 5-methyl-4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD05263192
• PubChem SID: 164289684
• PubChem CID: 2113368

CALCULATED PROPERTIES

• Acid pKa: 17.667585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6551833
• LogD (pH = 7.4): 4.7058744
• Log P: 4.7065635
• Molar Refractivity: 70.3842 cm^3
• Polarizability: 27.250784 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.673

Product Information

• Purity: 95%