ethyl 2-amino-1,3-thiazole-5-carboxylate hydrochloride

• ChemBase ID: 53835
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: c1(cnc(s1)N)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)c1cnc(s1)N.Cl
• InChI: InChI=1S/C6H8N2O2S.ClH/c1-2-10-5(9)4-3-8-6(7)11-4;/h3H,2H2,1H3,(H2,7,8);1H
• InChIKey: SQNIBACOPWYWND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1,3-thiazole-5-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-1,3-thiazole-5-carboxylate hydrochloride
• Synonyms: 2-Amino-thiazole-5-carboxylic acid ethyl ester hydrochloride; Ethyl 2-amino-1,3-thiazole-5-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD11035752
• PubChem SID: 162058598
• PubChem CID: 18758966

CALCULATED PROPERTIES

• Acid pKa: 15.218181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.97925824
• LogD (pH = 7.4): 0.98007655
• Log P: 0.980087
• Molar Refractivity: 41.9981 cm^3
• Polarizability: 15.644987 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+%