(2S)-2-tert-butyl-3-methylimidazolidin-4-one; trifluoroacetic acid

• ChemBase ID: 141357
• Molecular Formular: C10H17F3N2O3
• Molecular Mass: 270.2487896
• Monoisotopic Mass: 270.11912707
• SMILES: CC(C)(C)[C@H]1NCC(=O)N1C.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CN1C(=O)CN[C@@H]1C(C)(C)C
• InChI: InChI=1S/C8H16N2O.C2HF3O2/c1-8(2,3)7-9-5-6(11)10(7)4;3-2(4,5)1(6)7/h7,9H,5H2,1-4H3;(H,6,7)/t7-;/m0./s1
• InChIKey: HKHKOEMMPVPVOS-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-tert-butyl-3-methylimidazolidin-4-one; trifluoroacetic acid
• IUPAC Traditional name: (2S)-2-tert-butyl-3-methylimidazolidin-4-one; trifluoroacetic acid
• Synonyms: (S)-(+)-2-(tert-Butyl)-3-methyl-4-oxoimidazolidinium trifluoroacetate; (S)-2-(tert-Butyl)-3-methyl-4-imidazolidinone trifluoroacetic acid salt; (S)-(+)-2-(tert-Butyl)-3-methyl-4-imidazolidinone trifluoroacetic acid; (S)-(+)-2-(叔丁基)-3-甲基-4-氧代咪唑啉鎓三氟乙酸盐; (S)-2-(叔丁基)-3-甲基-4-咪唑烷酮三氟乙酸盐; (S)-(+)-2-(叔丁基)-3-甲基-4-咪唑烷酮三氟乙酸

Database IDs

• CAS Number: 900503-70-0
• MDL Number: MFCD08443793
• PubChem SID: 24884554; 162235591
• PubChem CID: 16218127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.345891
• LogD (pH = 7.4): 0.6952707
• Log P: 0.7021715
• Molar Refractivity: 43.3045 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-103 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C10H17N2O3F3

DETAILS

Sigma Aldrich - 661902

Application
Highly selective organocatalyst for 1,3-dipolar addition1 and Friedel-Crafts alkylation.2
Packaging
2 g in glass bottle
500 mg in glass bottle
Legal Information
U.S. Pat. 6,369,243 and related patents apply. For research purposes only.
Protocols & Applications
Metal-free Asymmetric Catalysis using Macmillan Imidazolidinone Organocatalysts