1-(piperazin-1-yl)-2-(pyrrolidin-1-yl)ethane-1,2-dione hydrochloride

• ChemBase ID: 259188
• Molecular Formular: C10H18ClN3O2
• Molecular Mass: 247.72182
• Monoisotopic Mass: 247.10875451
• SMILES: C(=O)(C(=O)N1CCNCC1)N1CCCC1.Cl
• Canonical SMILES: O=C(C(=O)N1CCNCC1)N1CCCC1.Cl
• InChI: InChI=1S/C10H17N3O2.ClH/c14-9(12-5-1-2-6-12)10(15)13-7-3-11-4-8-13;/h11H,1-8H2;1H
• InChIKey: JMILNERGGMDTSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperazin-1-yl)-2-(pyrrolidin-1-yl)ethane-1,2-dione hydrochloride
• IUPAC Traditional name: 1-(piperazin-1-yl)-2-(pyrrolidin-1-yl)ethane-1,2-dione hydrochloride
• Synonyms: 1-(piperazin-1-yl)-2-(pyrrolidin-1-yl)ethane-1,2-dione hydrochloride

Database IDs

• MDL Number: MFCD11857981
• PubChem SID: 164315098
• PubChem CID: 42958990

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.112773
• LogD (pH = 7.4): -1.4784311
• Log P: -1.1130635
• Molar Refractivity: 55.9662 cm^3
• Polarizability: 21.672688 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 0.191

Product Information

• Purity: 95%