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

• ChemBase ID: 263201
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: n1c(scc1C)CC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Cc1scc(n1)C
• InChI: InChI=1S/C10H15NO2S/c1-7-6-14-8(11-7)5-9(12)13-10(2,3)4/h6H,5H2,1-4H3
• InChIKey: MLQVUFYQYRTZBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196011
• PubChem SID: 164319111
• PubChem CID: 45792271

CALCULATED PROPERTIES

• Acid pKa: 19.498394
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9783639
• LogD (pH = 7.4): 1.9785532
• Log P: 1.9785557
• Molar Refractivity: 55.2174 cm^3
• Polarizability: 21.70784 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%