4-(pyrrolidin-3-ylmethyl)piperazin-2-one dihydrochloride

• ChemBase ID: 48164
• Molecular Formular: C9H19Cl2N3O
• Molecular Mass: 256.17266
• Monoisotopic Mass: 255.0905176
• SMILES: N1(CC(=O)NCC1)CC1CNCC1.Cl.Cl
• Canonical SMILES: O=C1NCCN(C1)CC1CNCC1.Cl.Cl
• InChI: InChI=1S/C9H17N3O.2ClH/c13-9-7-12(4-3-11-9)6-8-1-2-10-5-8;;/h8,10H,1-7H2,(H,11,13);2*1H
• InChIKey: YZFULKNJEGPAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidin-3-ylmethyl)piperazin-2-one dihydrochloride
• IUPAC Traditional name: 4-(pyrrolidin-3-ylmethyl)piperazin-2-one dihydrochloride
• Synonyms: 4-(3-Pyrrolidinylmethyl)-2-piperazinone dihydrochloride

Database IDs

• MDL Number: MFCD13561704
• PubChem SID: 162052927
• PubChem CID: 56831725

CALCULATED PROPERTIES

• Acid pKa: 14.59953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.140022
• LogD (pH = 7.4): -4.562783
• Log P: -1.3852917
• Molar Refractivity: 51.0972 cm^3
• Polarizability: 20.113432 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false