ethyl 2-amino-1,3-thiazole-4-carboxylate hydrobromide

• ChemBase ID: 53836
• Molecular Formular: C6H9BrN2O2S
• Molecular Mass: 253.11686
• Monoisotopic Mass: 251.95681054
• SMILES: Br.c1(C(=O)OCC)csc(n1)N
• Canonical SMILES: CCOC(=O)c1csc(n1)N.Br
• InChI: InChI=1S/C6H8N2O2S.BrH/c1-2-10-5(9)4-3-11-6(7)8-4;/h3H,2H2,1H3,(H2,7,8);1H
• InChIKey: KQLKNNNNKWTAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1,3-thiazole-4-carboxylate hydrobromide
• IUPAC Traditional name: ethyl 2-amino-1,3-thiazole-4-carboxylate hydrobromide
• Synonyms: Ethyl 2-amino-1,3-thiazole-4-carboxylate hydrobromide; 2-Amino-thiazole-4-carboxylic acid ethyl ester hydrobromide

Database IDs

• MDL Number: MFCD06653384
• PubChem SID: 162058599
• PubChem CID: 16495520

CALCULATED PROPERTIES

• Acid pKa: 16.046955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0332416
• LogD (pH = 7.4): 1.0334947
• Log P: 1.0334979
• Molar Refractivity: 41.842 cm^3
• Polarizability: 15.6411495 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%