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

• ChemBase ID: 231923
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: n1c(c2cc(c(cc2C)C)C)csc1N
• Canonical SMILES: Nc1scc(n1)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C12H14N2S/c1-7-4-9(3)10(5-8(7)2)11-6-15-12(13)14-11/h4-6H,1-3H3,(H2,13,14)
• InChIKey: FWBGSQIZRDMXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02663890
• PubChem SID: 164287833
• PubChem CID: 2451339

CALCULATED PROPERTIES

• Acid pKa: 16.70436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.045356
• LogD (pH = 7.4): 4.060506
• Log P: 4.0607023
• Molar Refractivity: 65.3279 cm^3
• Polarizability: 25.488514 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 3.474

Product Information

• Purity: 95%