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

• ChemBase ID: 274715
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(c(scn1)NC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncsc1NC
• InChI: InChI=1S/C7H10N2O2S/c1-3-11-7(10)5-6(8-2)12-4-9-5/h4,8H,3H2,1-2H3
• InChIKey: GFPQIPQFZKUSOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917266
• PubChem SID: 164330625
• PubChem CID: 54593333

CALCULATED PROPERTIES

• Acid pKa: 15.62442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.466929
• LogD (pH = 7.4): 1.4669477
• Log P: 1.4669479
• Molar Refractivity: 47.022 cm^3
• Polarizability: 17.46092 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.784

Product Information

• Purity: 95%