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

• ChemBase ID: 55218
• Molecular Formular: C7H11BrN2O2S
• Molecular Mass: 267.14344
• Monoisotopic Mass: 265.9724606
• SMILES: c1(nc(sc1)NC)C(=O)OCC.Br
• Canonical SMILES: CCOC(=O)c1csc(n1)NC.Br
• InChI: InChI=1S/C7H10N2O2S.BrH/c1-3-11-6(10)5-4-12-7(8-2)9-5;/h4H,3H2,1-2H3,(H,8,9);1H
• InChIKey: OGAFIRKGSSJVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13857428
• PubChem SID: 162059981
• PubChem CID: 71299308

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false