tert-butyl N-(2-aminoethyl)carbamate

• ChemBase ID: 50238
• Molecular Formular: C7H16N2O2
• Molecular Mass: 160.21414
• Monoisotopic Mass: 160.12117776
• SMILES: C(=O)(OC(C)(C)C)NCCN
• Canonical SMILES: NCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H16N2O2/c1-7(2,3)11-6(10)9-5-4-8/h4-5,8H2,1-3H3,(H,9,10)
• InChIKey: AOCSUUGBCMTKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-aminoethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-aminoethyl)carbamate
• Synonyms: tert-Butyl 2-aminoethylcarbamate; tert-butyl N-(2-aminoethyl)carbamate; tert-Butyl (2-aminoethyl)carbamate; 1,2-Diaminoethane, N-BOC protected; Ethane-1,2-diamine, N-BOC protected; N-(2-Aminoethyl)carbamic Acid 1,1-Dimethylethyl Ester; (2-Aminoethyl)carbamic Acid tert-Butyl Ester; 1,1-Dimethylethyl (2-Aminoethyl)carbamate; tert-Butyl [(2-Aminoethyl)amino]formate; N-Boc-ethylenediamine; N-Boc-1,2-diaminoethane; tert-Butyl N-(2-aminoethyl)carbamate; N-Boc-ethylenediamine; tert-butyl (2-aminoethyl)carbamate; N-(tert-Butoxycarbonyl)ethylenediamine; N-(2-氨乙基)氨基甲酸叔丁酯; N-Boc-1,2-二氨基乙烷; N-Boc-乙二胺

Database IDs

• CAS Number: 57260-73-8
• EC Number: 000-000-0
• MDL Number: MFCD00191871
• Beilstein Number: 1932330
• PubChem SID: 162055001; 24849364; 24866287
• PubChem CID: 187201

CALCULATED PROPERTIES

• Acid pKa: 15.430774
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.871655
• LogD (pH = 7.4): -1.6760266
• Log P: 0.06965471
• Molar Refractivity: 42.7416 cm^3
• Polarizability: 17.066732 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/0.1mm; 72°C/0.1mm; 72-80 °C/0.1 mmHg(lit.); 72-80°C/0.1mm; 72-80°C/0.1mm
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.012; 1.012 g/mL at 20 °C(lit.); 1.016
• Refractive Index: 1.4570; n20/D 1.458; n20/D 1.458(lit.)
• Hydrophobicity(logP): 0.587

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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

Product Information

• Purity: ≥98.0% (NT); 95%; 95+%; 98%; 98%, may cont up to 5% tert-butanol
• Linear Formula: (CH3)3COCONHCH2CH2NH2

DETAILS

Sigma Aldrich - 15369

Other Notes
Mono-protected derivative of ethylenediamine, preparation of pharmacologically active analogues; 1,2,3 introduction of an ethylenediamine spacer.1,4,5
Packaging
1, 5, 25 g in glass bottle

Toronto Research Chemicals - B655000

N-Boc-ethylenediamine is used in the synthesis of Thyronamine derivatives and analogs.

REFERENCES

• Anon., et al.: J. Pharmacol., 58, 53 (1936)
• Boissier, J., et al.: Eur. J. Pharmacol., 22, 141 (1936)
• Nillne, E., et al.: J. Biol. Chem., 277, 48587 (1936)