methyl 4-tert-butyl-2-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 290462
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: O=C(c1c(C(C)(C)C)nc(C)s1)OC
• Canonical SMILES: COC(=O)c1sc(nc1C(C)(C)C)C
• InChI: InChI=1S/C10H15NO2S/c1-6-11-8(10(2,3)4)7(14-6)9(12)13-5/h1-5H3
• InChIKey: RUEUMJDNWGEPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-tert-butyl-2-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 4-tert-butyl-2-methyl-1,3-thiazole-5-carboxylate
• Synonyms: Methyl 4-(tert-butyl)-2-methylthiazole-5-carboxylate

Database IDs

• CAS Number: 1072944-46-7
• PubChem SID: 180675993
• PubChem CID: 46739156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8219106
• LogD (pH = 7.4): 2.821926
• Log P: 2.8219264
• Molar Refractivity: 55.8104 cm^3
• Polarizability: 21.626879 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%