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

• ChemBase ID: 26520
• Molecular Formular: C14H18N2S
• Molecular Mass: 246.37112
• Monoisotopic Mass: 246.11906959
• SMILES: n1c(c(sc1N)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Nc1sc(c(n1)c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C14H18N2S/c1-9-12(16-13(15)17-9)10-5-7-11(8-6-10)14(2,3)4/h5-8H,1-4H3,(H2,15,16)
• InChIKey: ZORPZCRQAKSJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 438227-35-1
• MDL Number: MFCD03075018
• PubChem SID: 160989827
• PubChem CID: 2060017

CALCULATED PROPERTIES

• Acid pKa: 17.669333
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6593003
• LogD (pH = 7.4): 4.710657
• Log P: 4.711355
• Molar Refractivity: 73.9265 cm^3
• Polarizability: 29.255627 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.352

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%