tert-butyl (2S,5S)-2,5-dimethylpyrrolidine-1-carboxylate

• ChemBase ID: 141485
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: C[C@H]1CC[C@@H](N1C(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@H]1CC[C@@H](N1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO2/c1-8-6-7-9(2)12(8)10(13)14-11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
• InChIKey: FZSBLLYQAULJDU-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S,5S)-2,5-dimethylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S,5S)-2,5-dimethylpyrrolidine-1-carboxylate
• Synonyms: (S,S)-N-Boc-2,5-dimethylpyrrolidine; (S,S)-N-Boc-2,5-二甲基吡咯烷

Database IDs

• CAS Number: 156038-84-5
• MDL Number: MFCD10565633
• PubChem SID: 162235719
• PubChem CID: 71310640

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.329262
• LogD (pH = 7.4): 2.329262
• Log P: 2.329262
• Molar Refractivity: 56.0671 cm^3
• Polarizability: 22.16354 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 186.8 °F; 86 °C
• Density: 0.930 g/mL at 25 °C
• Refractive Index: n20/D 1.444
• Optical Rotation: [α]20/D +45.0°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-50
• Safety Statements: 45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H400
• GHS Precautionary statements: P273-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H21NO2

DETAILS

Sigma Aldrich - 688525

Packaging
100, 500 mg in glass bottle