ethyl 2-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetate

• ChemBase ID: 256072
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: n1c(scc1c1ccc(CC(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C13H14N2O2S/c1-2-17-12(16)7-9-3-5-10(6-4-9)11-8-18-13(14)15-11/h3-6,8H,2,7H2,1H3,(H2,14,15)
• InChIKey: FGTLPGZDKKFCDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetate
• IUPAC Traditional name: ethyl 2-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetate
• Synonyms: ethyl [4-(2-amino-1,3-thiazol-4-yl)phenyl]acetate

Database IDs

• MDL Number: MFCD10686743
• PubChem SID: 164311982
• PubChem CID: 14201115

CALCULATED PROPERTIES

• Acid pKa: 16.703337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6454015
• LogD (pH = 7.4): 2.66069
• Log P: 2.6608887
• Molar Refractivity: 71.0296 cm^3
• Polarizability: 28.303183 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.483

Product Information

• Purity: 95%