ethyl 4-hydroxy-2-(methylamino)-1,3-thiazole-5-carboxylate

• ChemBase ID: 66589
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: s1c(nc(c1C(=O)OCC)O)NC
• Canonical SMILES: CCOC(=O)c1sc(nc1O)NC
• InChI: InChI=1S/C7H10N2O3S/c1-3-12-6(11)4-5(10)9-7(8-2)13-4/h10H,3H2,1-2H3,(H,8,9)
• InChIKey: UQLFUKTXOACPCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxy-2-(methylamino)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-hydroxy-2-(methylamino)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-hydroxy-2-methylaminothiazole-5-carboxylate

Database IDs

• CAS Number: 914347-44-7
• MDL Number: MFCD08275721
• PubChem SID: 162032326
• PubChem CID: 45036926

CALCULATED PROPERTIES

• Acid pKa: 10.622893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2226796
• LogD (pH = 7.4): 2.222432
• Log P: 2.2226832
• Molar Refractivity: 49.7859 cm^3
• Polarizability: 18.14026 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%