4-(2,5-diethoxyphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 248874
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1(nc(sc1)N)c1c(ccc(c1)OCC)OCC
• Canonical SMILES: CCOc1ccc(c(c1)c1csc(n1)N)OCC
• InChI: InChI=1S/C13H16N2O2S/c1-3-16-9-5-6-12(17-4-2)10(7-9)11-8-18-13(14)15-11/h5-8H,3-4H2,1-2H3,(H2,14,15)
• InChIKey: DWJYGVYYJHAFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-diethoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,5-diethoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,5-diethoxyphenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 112434-78-3
• MDL Number: MFCD02663892
• PubChem SID: 164304784
• PubChem CID: 4361394

CALCULATED PROPERTIES

• Acid pKa: 16.635614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9064279
• LogD (pH = 7.4): 2.9185548
• Log P: 2.9187117
• Molar Refractivity: 72.6279 cm^3
• Polarizability: 28.900593 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.91

Product Information

• Purity: 95%