methyl 2-amino-5-ethyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 40649
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(nc(sc1CC)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(sc1CC)N
• InChI: InChI=1S/C7H10N2O2S/c1-3-4-5(6(10)11-2)9-7(8)12-4/h3H2,1-2H3,(H2,8,9)
• InChIKey: GIAXMSUPTGGVFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-ethyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-ethyl-1,3-thiazole-4-carboxylate
• Synonyms: 2-Amino-5-ethyl-4-(methoxycarbonyl)-1,3-thiazole; Methyl 2-amino-5-ethyl-1,3-thiazole-4-carboxylate

Database IDs

• CAS Number: 28942-54-3
• MDL Number: MFCD00728625
• PubChem SID: 162045412
• PubChem CID: 737585

CALCULATED PROPERTIES

• Acid pKa: 17.040548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7660682
• LogD (pH = 7.4): 1.7671062
• Log P: 1.7671194
• Molar Refractivity: 46.6737 cm^3
• Polarizability: 17.384222 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%