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

• ChemBase ID: 73856
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: n1c(NC)scc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC
• InChI: InChI=1S/C7H10N2O2S/c1-3-11-6(10)5-4-12-7(8-2)9-5/h4H,3H2,1-2H3,(H,8,9)
• InChIKey: FPJZLOPPFYUYAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(methylamino)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(methylamino)-1,3-thiazole-4-carboxylate
• Synonyms: 2-Methylamino-1,3-thiazole-4-carboxylic acid ethyl ester; Ethyl 2-methylamino-1,3-thiazole-4-carboxylate; ethyl 2-(methylamino)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD06251745
• PubChem SID: 162038775
• PubChem CID: 19611072

CALCULATED PROPERTIES

• Acid pKa: 16.05974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3351815
• LogD (pH = 7.4): 1.3352017
• Log P: 1.335202
• Molar Refractivity: 47.3354 cm^3
• Polarizability: 17.458569 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.284

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%