tert-butyl 3-aminopyrrolidine-1-carboxylate

• ChemBase ID: 63070
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: O(C(=O)N1CCC(N)C1)C(C)(C)C
• Canonical SMILES: NC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6,10H2,1-3H3
• InChIKey: CMIBWIAICVBURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-aminopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-aminopyrrolidine-1-carboxylate
• Synonyms: 1-Boc-3-Aminopyrrolidine; 3-Amino-1-Boc pyrrolidine; tert-Butyl 3-aminopyrrolidine-1-carboxylate; tert-Butyl 3-aminopyrrolidine-1-carboxylate; 3-Amino-1-(tert-butoxycarbonyl)pyrrolidine; 3-Aminopyrrolidine, N1-BOC protected 97%; 1-Boc-3-aminopyrrolidine; (±)-1-tert-Butoxycarbonyl-3-aminopyrrolidine; (±)-1-Boc-3-aminopyrrolidine; 1-Boc-3-氨基吡咯烷; (+/-)-1-Boc-3-氨基吡咯烷

Database IDs

• CAS Number: 186550-13-0
• MDL Number: MFCD01861220
• PubChem SID: 162028809
• PubChem CID: 2756370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.73314
• LogD (pH = 7.4): -1.7008487
• Log P: 0.24153264
• Molar Refractivity: 50.2049 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 91°C
• Density: 1.022; 1.022 g/mL at 25 °C
• Refractive Index: 1.4710; n20/D 1.471
• Hydrophobicity(logP): 1.125

Safety Information

• Storage Warning: Air Sensitive; AIR SENSITIVE, CORROSIVE; Toxic/Irritant/Corrosive/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: 2810; UN2735
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Risk Statements: 22-41-44; 34
• Safety Statements: 26-36/37/39; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H314-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338; P280-P305+P351+P338-P309-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
• Supplemental Hazard Statements: Risk of explosion if heated under confinement.
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C9H18N2O2

DETAILS

Sigma Aldrich - 706582

Packaging
1 g in glass bottle