tert-butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 44422
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(N1C(CCN)CCC1)OC(C)(C)C
• Canonical SMILES: NCCC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)6-7-12/h9H,4-8,12H2,1-3H3
• InChIKey: VCYKQOGWPICUKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 2-(2-aminoethyl)-1-pyrrolidinecarboxylate; tert-butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate; 1-tert-Butoxycarbonyl-2-(2-aminoethyl)pyrrolidine; tert-Butyl 2-(2-aminoethyl)pyrrolidine-1-carboxylate; 1-Boc-2-(aminoethyl)pyrrolidine; 2-(AMinoethyl)-1-N-Boc-pyrrolidine; 1-Boc-2-(氨乙基)吡咯烷

Database IDs

• CAS Number: 370069-29-7
• MDL Number: MFCD04115289
• PubChem SID: 162049185
• PubChem CID: 22649556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.189195
• LogD (pH = 7.4): -1.4584327
• Log P: 0.81885505
• Molar Refractivity: 59.7149 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.994

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: >95%; 95%; 97%