tert-butyl N-(2-azaniumylethyl)carbamate chloride

• ChemBase ID: 302600
• Molecular Formular: C7H17ClN2O2
• Molecular Mass: 196.67508
• Monoisotopic Mass: 196.09785547
• SMILES: CC(C)(C)OC(=O)NCC[NH3+].[Cl-]
• Canonical SMILES: [NH3+]CCNC(=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-azaniumylethyl)carbamate chloride
• IUPAC Traditional name: tert-butyl N-(2-ammonioethyl)carbamate chloride
• Synonyms: N-tert-Butoxycarbonyl-1,2-diaminoethane hydrochloride; tert-Butyl N-(2-aminoethyl)carbamate hydrochloride; N-Boc-ethylenediamine hydrochloride; N-Boc-乙二胺盐酸盐

Database IDs

• CAS Number: 79513-35-2
• EC Number: 000-000-0
• MDL Number: MFCD01076129
• Beilstein Number: 3627511

CALCULATED PROPERTIES

• Acid pKa: 15.430774
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.871655
• LogD (pH = 7.4): -1.6760266
• Log P: 0.06965471
• Molar Refractivity: 54.0344 cm^3
• Polarizability: 17.012852 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-151°C

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否

Product Information

• Purity: 98%