tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 140577
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1CN
• Canonical SMILES: NC[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7,11H2,1-3H3/t8-/m1/s1
• InChIKey: SOGXYCNKQQJEED-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(aminomethyl)pyrrolidine-1-carboxylate
• Synonyms: (R)-2-(Aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine; tert-Butyl (R)-2-(aminomethyl)-1-pyrrolidinecarboxylate; (R)-2-(Aminomethyl)-1-Boc-pyrrolidine; (R)-2-Aminomethyl-pyrrolidine-1-carboxylic acid tert-butyl ester; (R)-2-(Aminomethyl)-1-N-Boc-pyrrolidine; (R)-2-Aminomethyl-1-Boc-pyrrolidine; (R)-2-氨甲基-1-叔丁氧羰基吡咯烷; 2-氨甲基吡咯烷-1-甲酸叔丁酯; (R)-2-(氨甲基)-1-BOC-吡咯烷; (R)-2-氨甲基-1-Boc-吡咯烷

Database IDs

• CAS Number: 259537-92-3
• MDL Number: MFCD03419256
• Beilstein Number: 8905234
• PubChem SID: 162234820
• PubChem CID: 1512534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1848848
• LogD (pH = 7.4): -0.99901706
• Log P: 0.75889534
• Molar Refractivity: 54.8495 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-110°C/1mm
• Optical Rotation: [α]/D +47.0±2°, c = 1 in chloroform; +47 (c=1 in chloroform)

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34-51/53; 34
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.5% (GC); 97%; 98%
• Optical Purity: enantiomeric excess: ≥99.0%
• Empirical Formula (Hill Notation): C10H20N2O2

DETAILS

Sigma Aldrich - 672181

Packaging
100, 500 mg in glass bottle