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

• ChemBase ID: 26265
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: n1c(scc1c1ccc(C(C)(C)C)cc1)N
• Canonical SMILES: CC(c1ccc(cc1)c1csc(n1)N)(C)C
• InChI: InChI=1S/C13H16N2S/c1-13(2,3)10-6-4-9(5-7-10)11-8-16-12(14)15-11/h4-8H,1-3H3,(H2,14,15)
• InChIKey: ABCNUVGFUGMTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-tert-butylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-tert-butylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-tert-Butylphenyl)-1,3-thiazol-2-amine; 4-(4-tert-Butyl-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 81529-61-5
• MDL Number: MFCD00987951
• PubChem SID: 160989572
• PubChem CID: 673711

CALCULATED PROPERTIES

• Acid pKa: 16.70624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.049926
• LogD (pH = 7.4): 4.0652947
• Log P: 4.0654945
• Molar Refractivity: 68.8702 cm^3
• Polarizability: 27.493376 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Partition Coefficient: 3.587
• Hydrophobicity(logP): 4.153

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%