methyl 2-(2-amino-5-ethyl-1,3-thiazol-4-yl)acetate

• ChemBase ID: 71061
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: n1c(c(sc1N)CC)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1nc(sc1CC)N
• InChI: InChI=1S/C8H12N2O2S/c1-3-6-5(4-7(11)12-2)10-8(9)13-6/h3-4H2,1-2H3,(H2,9,10)
• InChIKey: HGZPDSOTTSAERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-amino-5-ethyl-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: methyl 2-(2-amino-5-ethyl-1,3-thiazol-4-yl)acetate
• Synonyms: Methyl 2-(2-amino-5-ethyl-1,3-thiazol-4-yl)acetate

Database IDs

• CAS Number: 28942-54-3
• MDL Number: MFCD22373664
• PubChem SID: 162036767
• PubChem CID: 66545089

CALCULATED PROPERTIES

• Acid pKa: 17.600761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6383535
• LogD (pH = 7.4): 1.7457159
• Log P: 1.7472848
• Molar Refractivity: 50.7251 cm^3
• Polarizability: 19.208673 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%