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

• ChemBase ID: 12465
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1c(scc1c1ccc(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C11H12N2OS/c1-2-14-9-5-3-8(4-6-9)10-7-15-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)
• InChIKey: DBVFYWQXVNAKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Ethoxy-phenyl)-thiazol-2-ylamine; 4-(4-ethoxyphenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 15850-29-0
• MDL Number: MFCD00694446
• PubChem SID: 160975772
• PubChem CID: 613217

CALCULATED PROPERTIES

• Acid pKa: 16.709421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7039177
• LogD (pH = 7.4): 2.7193742
• Log P: 2.719575
• Molar Refractivity: 61.4161 cm^3
• Polarizability: 24.534645 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 2.816

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%