ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate

• ChemBase ID: 89108
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: O=C(c1csc(n1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1csc(n1)N
• InChI: InChI=1S/C7H8N2O3S/c1-2-12-6(11)5(10)4-3-13-7(8)9-4/h3H,2H2,1H3,(H2,8,9)
• InChIKey: XNVRKLCQBZTGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate
• Synonyms: Ethyl (2-amino-1,3-thiazol-4-yl)glyoxylate; 2-Amino-4-[ethoxy(oxo)acetyl]-1,3-thiazole; Ethyl (2-amino-1,3-thiazol-4-yl)(oxo)acetate; Ethyl 2-(2-aminothiazol-4-yl)-2-oxoacetate; ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetate

Database IDs

• CAS Number: 64987-08-2
• MDL Number: MFCD00010414
• PubChem SID: 162075992
• PubChem CID: 4356513

CALCULATED PROPERTIES

• Acid pKa: 16.11948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.12582
• LogD (pH = 7.4): 1.1264815
• Log P: 1.12649
• Molar Refractivity: 46.7835 cm^3
• Polarizability: 17.622084 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.481

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95%; 95+%; 97%