3,4,4-trimethyl-1-(4-methylbenzenesulfonyl)imidazolidine

• ChemBase ID: 131104
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC(N(C1)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CN(C(C1)(C)C)C
• InChI: InChI=1S/C13H20N2O2S/c1-11-5-7-12(8-6-11)18(16,17)15-9-13(2,3)14(4)10-15/h5-8H,9-10H2,1-4H3
• InChIKey: PAPAFDSNHZAZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,4-trimethyl-1-(4-methylbenzenesulfonyl)imidazolidine
• IUPAC Traditional name: 3,4,4-trimethyl-1-(4-methylbenzenesulfonyl)imidazolidine
• Synonyms: 1-(p-Tosyl)-3,4,4-trimethylimidazolidine; 1-(对甲苯磺酰)-3,4,4-三甲基咪唑烷

Database IDs

• CAS Number: 73955-61-0
• MDL Number: MFCD00013345
• PubChem SID: 24900295; 24859088; 162225382
• PubChem CID: 126588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0225713
• LogD (pH = 7.4): 2.191776
• Log P: 2.1944222
• Molar Refractivity: 72.9671 cm^3
• Polarizability: 29.210667 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H20N2O2S

DETAILS

Sigma Aldrich - T5531

Application
四氢叶酸辅酶模型，用于单碳单位的"仿生转移"。