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

• ChemBase ID: 48049
• Molecular Formular: C8H17Cl2N3O
• Molecular Mass: 242.14608
• Monoisotopic Mass: 241.07486754
• SMILES: N1(CC(=O)NCC1)C1CCNC1.Cl.Cl
• Canonical SMILES: O=C1NCCN(C1)C1CNCC1.Cl.Cl
• InChI: InChI=1S/C8H15N3O.2ClH/c12-8-6-11(4-3-10-8)7-1-2-9-5-7;;/h7,9H,1-6H2,(H,10,12);2*1H
• InChIKey: JNAJQXWERRIRRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1219957-44-4
• MDL Number: MFCD13561594
• PubChem SID: 162052812
• PubChem CID: 53409898

CALCULATED PROPERTIES

• Acid pKa: 14.534652
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.7541676
• LogD (pH = 7.4): -4.3515162
• Log P: -1.5028403
• Molar Refractivity: 46.1136 cm^3
• Polarizability: 18.275305 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false