1-(pyrrolidine-1-carbonyl)piperazine hydrochloride

• ChemBase ID: 253079
• Molecular Formular: C9H18ClN3O
• Molecular Mass: 219.71172
• Monoisotopic Mass: 219.11383989
• SMILES: C(=O)(N1CCCC1)N1CCNCC1.Cl
• Canonical SMILES: O=C(N1CCCC1)N1CCNCC1.Cl
• InChI: InChI=1S/C9H17N3O.ClH/c13-9(11-5-1-2-6-11)12-7-3-10-4-8-12;/h10H,1-8H2;1H
• InChIKey: VMABBZQNUMMGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidine-1-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(pyrrolidine-1-carbonyl)piperazine hydrochloride
• Synonyms: 1-(pyrrolidin-1-ylcarbonyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD08692011
• PubChem SID: 164308989
• PubChem CID: 17406260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8705256
• LogD (pH = 7.4): -1.1571472
• Log P: -0.5992605
• Molar Refractivity: 51.0258 cm^3
• Polarizability: 19.729588 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.856

Product Information

• Purity: 95%
• Salt Data: HCl