1-methyl-4-(pyrrolidine-2-carbonyl)piperazine hydrochloride

• ChemBase ID: 48913
• Molecular Formular: C10H20ClN3O
• Molecular Mass: 233.7383
• Monoisotopic Mass: 233.12948996
• SMILES: C(=O)(N1CCN(CC1)C)C1NCCC1.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN1.Cl
• InChI: InChI=1S/C10H19N3O.ClH/c1-12-5-7-13(8-6-12)10(14)9-3-2-4-11-9;/h9,11H,2-8H2,1H3;1H
• InChIKey: QZMWJRAHCFFUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(pyrrolidine-2-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-methyl-4-(pyrrolidine-2-carbonyl)piperazine hydrochloride
• Synonyms: (4-Methyl-1-piperazinyl)(2-pyrrolidinyl)methanone hydrochloride

Database IDs

• MDL Number: MFCD13562159
• PubChem SID: 162053676
• PubChem CID: 56831890

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.9442487
• LogD (pH = 7.4): -3.0313773
• Log P: -0.6096123
• Molar Refractivity: 55.73 cm^3
• Polarizability: 21.952879 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false