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

• ChemBase ID: 54648
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 236.03862635
• SMILES: c1(c(nc(s1)NC)C)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c1-4-12-7(11)6-5(2)10-8(9-3)13-6;/h4H2,1-3H3,(H,9,10);1H
• InChIKey: JTCKHJPPLZPUHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380662
• PubChem SID: 162059411
• PubChem CID: 50988245

CALCULATED PROPERTIES

• Acid pKa: 15.310955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4131099
• LogD (pH = 7.4): 1.4131606
• Log P: 1.4131613
• Molar Refractivity: 52.083 cm^3
• Polarizability: 19.205038 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C; 220 - 222 °C; 220-222°C
• Hydrophobicity(logP): 2.183

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%