ethyl 2-(2-amino-1,3-thiazol-4-yl)benzoate

• ChemBase ID: 42039
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: n1c(c2c(C(=O)OCC)cccc2)csc1N
• Canonical SMILES: CCOC(=O)c1ccccc1c1csc(n1)N
• InChI: InChI=1S/C12H12N2O2S/c1-2-16-11(15)9-6-4-3-5-8(9)10-7-17-12(13)14-10/h3-7H,2H2,1H3,(H2,13,14)
• InChIKey: CYDLESGWRDBHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-amino-1,3-thiazol-4-yl)benzoate
• IUPAC Traditional name: ethyl 2-(2-amino-1,3-thiazol-4-yl)benzoate
• Synonyms: Ethyl 2-(2-amino-1,3-thiazol-4-yl)-benzenecarboxylate; ethyl 2-(2-amino-1,3-thiazol-4-yl)benzenecarboxylate

Database IDs

• CAS Number: 339010-09-2
• MDL Number: MFCD00142010
• PubChem SID: 162046802
• PubChem CID: 2764233

CALCULATED PROPERTIES

• Acid pKa: 16.659523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8668795
• LogD (pH = 7.4): 2.880546
• Log P: 2.8807232
• Molar Refractivity: 66.9782 cm^3
• Polarizability: 26.447123 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%