ethyl 5-amino-1,3-thiazole-4-carboxylate

• ChemBase ID: 803905
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: s1cnc(c1N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncsc1N
• InChI: InChI=1S/C6H8N2O2S/c1-2-10-6(9)4-5(7)11-3-8-4/h3H,2,7H2,1H3
• InChIKey: AZDIMLOSMFZQLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 5-AMINOTHIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 18903-18-9

CALCULATED PROPERTIES

• Acid pKa: 15.544768
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1652219
• LogD (pH = 7.4): 1.1652436
• Log P: 1.1652439
• Molar Refractivity: 41.5286 cm^3
• Polarizability: 15.643615 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%