3-tert-butyl 2-methyl 1,3-thiazolidine-2,3-dicarboxylate

• ChemBase ID: 298236
• Molecular Formular: C10H17NO4S
• Molecular Mass: 247.31128
• Monoisotopic Mass: 247.08782903
• SMILES: CC(C)(C)OC(=O)N1CCSC1C(=O)OC
• Canonical SMILES: COC(=O)C1SCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4S/c1-10(2,3)15-9(13)11-5-6-16-7(11)8(12)14-4/h7H,5-6H2,1-4H3
• InChIKey: KHTZFUJPNHKSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl 2-methyl 1,3-thiazolidine-2,3-dicarboxylate
• IUPAC Traditional name: 3-tert-butyl 2-methyl 1,3-thiazolidine-2,3-dicarboxylate
• Synonyms: 3-Boc-thiazolidine-2-carboxylic acid methyl ester; Methyl 3-Boc-thiazolidine-2-carboxylate; 3-Boc-噻唑啉-2-羧酸甲酯

Database IDs

• MDL Number: MFCD05662691
• PubChem SID: 180683767
• PubChem CID: 17750459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4250646
• LogD (pH = 7.4): 1.4250646
• Log P: 1.4250646
• Molar Refractivity: 60.7528 cm^3
• Polarizability: 24.244694 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%