tert-butyl N-(2-aminoethyl)carbamate hydrochloride

• ChemBase ID: 162573
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: NCCNC(=O)OC(C)(C)C.Cl
• Canonical SMILES: NCCNC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C7H16N2O2.ClH/c1-7(2,3)11-6(10)9-5-4-8;/h4-5,8H2,1-3H3,(H,9,10);1H
• InChIKey: XUHJJLCKXZTUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-aminoethyl)carbamate hydrochloride
• IUPAC Traditional name: tert-butyl N-(2-aminoethyl)carbamate hydrochloride
• Synonyms: N-(2-Aminoethyl)carbamic Acid 1,1-Dimethylethyl Ester Hydrochloride; (2-Aminoethyl)carbamic Acid 1,1-Dimethylethyl Ester Monohydrochloride; N-(tert-Butyloxycarbonyl)-1,2-ethylenediamine Hydrochloride; N-tert-Butoxycarbonylethylenediamine Hydrochloride; N-Boc-ethylenediamine Hydrochloride; tert-Butyl (2-aminoethyl)carbamate hydrochloride

Database IDs

• CAS Number: 79513-35-2
• MDL Number: MFCD01076129
• PubChem SID: 162256708
• PubChem CID: 187200

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

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - B655001

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)