methyl 4-(1,3-thiazolidin-2-yl)benzoate

• ChemBase ID: 44716
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: C1(NCCS1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1NCCS1
• InChI: InChI=1S/C11H13NO2S/c1-14-11(13)9-4-2-8(3-5-9)10-12-6-7-15-10/h2-5,10,12H,6-7H2,1H3
• InChIKey: UAWWTAKFPLAVCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1,3-thiazolidin-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(1,3-thiazolidin-2-yl)benzoate
• Synonyms: Methyl 4-(1,3-thiazolan-2-yl)benzenecarboxylate

Database IDs

• MDL Number: MFCD09972272
• PubChem SID: 162049479
• PubChem CID: 43811211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.061917026
• LogD (pH = 7.4): 1.6245928
• Log P: 2.093755
• Molar Refractivity: 61.4668 cm^3
• Polarizability: 24.13105 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 81 °C; 80-81°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%