1-methyl-4-(pyrrolidin-3-yl)piperazine dihydrochloride

• ChemBase ID: 48046
• Molecular Formular: C9H21Cl2N3
• Molecular Mass: 242.18914
• Monoisotopic Mass: 241.11125305
• SMILES: N1(CCN(CC1)C)C1CCNC1.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)C1CNCC1.Cl.Cl
• InChI: InChI=1S/C9H19N3.2ClH/c1-11-4-6-12(7-5-11)9-2-3-10-8-9;;/h9-10H,2-8H2,1H3;2*1H
• InChIKey: SGRUUQVODUFEHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(pyrrolidin-3-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-methyl-4-(pyrrolidin-3-yl)piperazine dihydrochloride
• Synonyms: 1-Methyl-4-(3-pyrrolidinyl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD13561591
• PubChem SID: 162052809
• PubChem CID: 56831608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.078887
• LogD (pH = 7.4): -4.0796247
• Log P: -0.3789125
• Molar Refractivity: 51.3292 cm^3
• Polarizability: 20.440634 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false