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

• ChemBase ID: 67323
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(C(CCC1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NCC1CCCN1C(=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
• InChIKey: SOGXYCNKQQJEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl-2-(aminomethyl)pyrrolidine-1-carboxylate; 1-Boc-2-(aminomethyl)pyrrolidine; 2-Aminomethyl-pyrrolidine-1-carboxylic acid tert-butyl ester; 1-Boc-2-(Aminomethyl)pyrrolidine; tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate; (+/-)-1-tert-Butoxycarbonyl-2-(aminomethyl)pyrrolidine; tert-Butyl 2-(aminomethyl)pyrrolidine-1-carboxylate; (±)-1-Boc-2-(aminomethyl)pyrrolidine; 1-Boc-2-(Aminomethylpyrrolidine); (+/-)-1-Boc-2-(氨甲基)吡咯烷

Database IDs

• CAS Number: 177911-87-4
• MDL Number: MFCD01317793
• PubChem SID: 162033059
• PubChem CID: 2756484

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

• Flash Point: >110 °C; >230 °F
• Density: 1.014 g/mL at 25 °C
• Refractive Index: n20/D 1.472
• Hydrophobicity(logP): 1.744

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C); Harmful (Xn)
• UN Number: UN2735
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; tech. 85%
• Empirical Formula (Hill Notation): C10H20N2O2

DETAILS

Sigma Aldrich - 721824

Packaging
1 g in glass bottle