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

• ChemBase ID: 63378
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(C(=O)OC(C)(C)C)CCC[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-/m0/s1
• InChIKey: SOGXYCNKQQJEED-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-1-Boc-2-(Aminomethyl)pyrrolidine; tert-Butyl (S)-2-aminomethylpyrrolidine-1-carboxylate; tert-Butyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate; (2S)-2-(Aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine; (2S)-2-(Aminomethyl)pyrrolidine, N1-BOC protected; (R)-2-(Aminomethyl)pyrrolidine, N1-BOC protected; (S)-2-(Aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine; tert-Butyl (S)-2-(aminomethyl)-1-pyrrolidinecarboxylate; (S)-2-(Aminomethyl)-1-Boc-pyrrolidine; (S)-2-Aminomethyl-1-Boc-pyrrolidine; (R)-2-氨甲基-1-叔丁氧羰基吡咯烷; (S)-2-氨甲基吡咯烷-1-甲酸叔丁酯; (S)-(氨甲基)-1-BOC-吡咯烷; (S)-2-氨甲基-1-Boc-吡咯烷

Database IDs

• CAS Number: 259537-92-3; 119020-01-8
• MDL Number: MFCD03419256; MFCD03419257
• Beilstein Number: 8905233
• PubChem SID: 162029117
• PubChem CID: 1512533

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; 98-112°C/1mm

Safety Information

• Storage Warning: Corrosive/Harmful; Corrosive/Harmful/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3259; 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: false; 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: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; ≥96.5% (GC); 96.5-103.5% (NT); 97%
• Optical Purity: enantiomeric excess: ≥97.5% (GC)
• Empirical Formula (Hill Notation): C10H20N2O2

DETAILS

Sigma Aldrich - 672084

Packaging
100, 500 mg in glass bottle