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

• ChemBase ID: 804430
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: s1c(nc(c1NC)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1nc(sc1NC)C
• InChI: InChI=1S/C8H12N2O2S/c1-4-12-8(11)6-7(9-3)13-5(2)10-6/h9H,4H2,1-3H3
• InChIKey: IATRAAIFJBTUPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-5-(methylamino)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-5-(methylamino)-1,3-thiazole-4-carboxylate
• Synonyms: ETHYL 2-METHYL-5-(METHYLAMINO)THIAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 128242-99-9

CALCULATED PROPERTIES

• Acid pKa: 16.56571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.589915
• LogD (pH = 7.4): 1.5900115
• Log P: 1.5900127
• Molar Refractivity: 51.4627 cm^3
• Polarizability: 19.206486 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%