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

• ChemBase ID: 284679
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: c1(c(nc(s1)NCC)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NCC
• InChI: InChI=1S/C9H14N2O2S/c1-4-10-9-11-6(3)7(14-9)8(12)13-5-2/h4-5H2,1-3H3,(H,10,11)
• InChIKey: KPQUGWQEVWMJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-(ethylamino)-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD03674408
• PubChem SID: 180670210
• PubChem CID: 950840

CALCULATED PROPERTIES

• Acid pKa: 14.852604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7699198
• LogD (pH = 7.4): 1.7699685
• Log P: 1.7699692
• Molar Refractivity: 56.8316 cm^3
• Polarizability: 21.029728 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.712

Product Information

• Purity: 95%