5-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 12877
• Molecular Formular: C12H14N2OS
• Molecular Mass: 234.31736
• Monoisotopic Mass: 234.08268408
• SMILES: c1(nc(sc1CC)N)c1ccc(cc1)OC
• Canonical SMILES: CCc1sc(nc1c1ccc(cc1)OC)N
• InChI: InChI=1S/C12H14N2OS/c1-3-10-11(14-12(13)16-10)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3,(H2,13,14)
• InChIKey: QHRCVGXBBIRPTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 5-Ethyl-4-(4-methoxy-phenyl)-thiazol-2-ylamine; 5-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 493028-20-9
• MDL Number: MFCD02232182
• PubChem SID: 160976184
• PubChem CID: 828523

CALCULATED PROPERTIES

• Acid pKa: 17.595581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4083374
• LogD (pH = 7.4): 3.4526
• Log P: 3.4531965
• Molar Refractivity: 66.2478 cm^3
• Polarizability: 26.296467 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.076

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%