N-tert-butyl-2-(piperazin-1-yl)acetamide dihydrochloride

• ChemBase ID: 244366
• Molecular Formular: C10H23Cl2N3O
• Molecular Mass: 272.21512
• Monoisotopic Mass: 271.12181773
• SMILES: C(=O)(NC(C)(C)C)CN1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(NC(C)(C)C)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H21N3O.2ClH/c1-10(2,3)12-9(14)8-13-6-4-11-5-7-13;;/h11H,4-8H2,1-3H3,(H,12,14);2*1H
• InChIKey: DRBNGRMRFXBUEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-(piperazin-1-yl)acetamide dihydrochloride
• IUPAC Traditional name: N-tert-butyl-2-(piperazin-1-yl)acetamide dihydrochloride
• Synonyms: N-(tert-butyl)-2-piperazin-1-ylacetamide dihydrochloride

Database IDs

• MDL Number: MFCD07290110
• PubChem SID: 164300276
• PubChem CID: 16246646

CALCULATED PROPERTIES

• Acid pKa: 15.875026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.424614
• LogD (pH = 7.4): -1.9225518
• Log P: -0.39708248
• Molar Refractivity: 57.3526 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.269

Product Information

• Purity: 95%
• Salt Data: 2HCl