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

• ChemBase ID: 30539
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1c(csc1N)c1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)c1csc(n1)N
• InChI: InChI=1S/C11H12N2OS/c1-2-14-9-5-3-4-8(6-9)10-7-15-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)
• InChIKey: PDBDQXKEOHSFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02664021
• PubChem SID: 160993846
• PubChem CID: 3156989

CALCULATED PROPERTIES

• Acid pKa: 16.695862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7043524
• LogD (pH = 7.4): 2.71938
• Log P: 2.719575
• Molar Refractivity: 61.4161 cm^3
• Polarizability: 24.538588 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false