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

• ChemBase ID: 86355
• Molecular Formular: C9H13NO2S
• Molecular Mass: 199.27002
• Monoisotopic Mass: 199.06669966
• SMILES: n1c(scc1CC(=O)OC(C)C)C
• Canonical SMILES: CC(OC(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C9H13NO2S/c1-6(2)12-9(11)4-8-5-13-7(3)10-8/h5-6H,4H2,1-3H3
• InChIKey: OMRPSBRLWKSORS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(2-methyl-1,3-thiazol-4-yl)acetate
• IUPAC Traditional name: isopropyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
• Synonyms: Isopropyl 2-(2-methyl-1,3-thiazol-4-yl)acetate

Database IDs

• MDL Number: MFCD01765003
• PubChem SID: 162073471
• PubChem CID: 2798592

CALCULATED PROPERTIES

• Acid pKa: 19.63096
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6966907
• LogD (pH = 7.4): 1.6979628
• Log P: 1.697979
• Molar Refractivity: 50.5792 cm^3
• Polarizability: 19.87773 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant