4-(4-ethylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 26259
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(scc1c1ccc(cc1)CC)N
• Canonical SMILES: CCc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C11H12N2S/c1-2-8-3-5-9(6-4-8)10-7-14-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)
• InChIKey: YDFOGNLELPWXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-ethylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Ethylphenyl)-1,3-thiazol-2-amine; 4-(4-Ethyl-phenyl)-thiazol-2-ylamine

Database IDs

• CAS Number: 85112-35-2
• MDL Number: MFCD01471496
• PubChem SID: 160989566
• PubChem CID: 733908

CALCULATED PROPERTIES

• Acid pKa: 16.706797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.462844
• LogD (pH = 7.4): 3.4782286
• Log P: 3.4784284
• Molar Refractivity: 59.8465 cm^3
• Polarizability: 23.80242 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Partition Coefficient: 2.861
• Hydrophobicity(logP): 3.355

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%