methyl 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate

• ChemBase ID: 266376
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: n1c(csc1CC(=O)OC)C(C)(C)C
• Canonical SMILES: COC(=O)Cc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C10H15NO2S/c1-10(2,3)7-6-14-8(11-7)5-9(12)13-4/h6H,5H2,1-4H3
• InChIKey: SWLYHOWGTOXBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate
• IUPAC Traditional name: methyl 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate
• Synonyms: methyl 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate

Database IDs

• MDL Number: MFCD14630525
• PubChem SID: 164322286
• PubChem CID: 47002683

CALCULATED PROPERTIES

• Acid pKa: 19.483883
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7240167
• LogD (pH = 7.4): 2.7241309
• Log P: 2.7241325
• Molar Refractivity: 55.1142 cm^3
• Polarizability: 21.707714 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.99

Product Information

• Purity: 95%