2-amino-1-(piperazin-1-yl)ethan-1-one dihydrochloride

• ChemBase ID: 268389
• Molecular Formular: C6H15Cl2N3O
• Molecular Mass: 216.1088
• Monoisotopic Mass: 215.05921748
• SMILES: N1(C(=O)CN)CCNCC1.Cl.Cl
• Canonical SMILES: NCC(=O)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C6H13N3O.2ClH/c7-5-6(10)9-3-1-8-2-4-9;;/h8H,1-5,7H2;2*1H
• InChIKey: SGOBMRVEJGRQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(piperazin-1-yl)ethan-1-one dihydrochloride
• IUPAC Traditional name: 2-amino-1-(piperazin-1-yl)ethanone dihydrochloride
• Synonyms: 2-amino-1-(piperazin-1-yl)ethan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD16622104
• PubChem SID: 164324299
• PubChem CID: 47003306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.805415
• LogD (pH = 7.4): -3.4073954
• Log P: -2.0429945
• Molar Refractivity: 38.3744 cm^3
• Polarizability: 15.323374 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): -1.069

Product Information

• Purity: 95%