ethyl 2-amino-4-hydroxy-1,3-thiazole-5-carboxylate

• ChemBase ID: 287656
• Molecular Formular: C6H8N2O3S
• Molecular Mass: 188.20432
• Monoisotopic Mass: 188.02556313
• SMILES: CCOC(=O)c1c(O)nc(N)s1
• Canonical SMILES: CCOC(=O)c1sc(nc1O)N
• InChI: InChI=1S/C6H8N2O3S/c1-2-11-5(10)3-4(9)8-6(7)12-3/h9H,2H2,1H3,(H2,7,8)
• InChIKey: NXHMKBKVEUWEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-hydroxy-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4-hydroxy-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 2-amino-4-hydroxythiazole-5-carboxylate

Database IDs

• CAS Number: 72218-74-7
• PubChem SID: 180673187
• PubChem CID: 5354548

CALCULATED PROPERTIES

• Acid pKa: 10.640762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9209702
• LogD (pH = 7.4): 1.9207329
• Log P: 1.9209791
• Molar Refractivity: 44.2925 cm^3
• Polarizability: 16.331749 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%