1-[3-(dimethylamino)propyl]-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride

• ChemBase ID: 279006
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: N1(C(=O)C=CC1=O)CCCN(C)C.Cl
• Canonical SMILES: CN(CCCN1C(=O)C=CC1=O)C.Cl
• InChI: InChI=1S/C9H14N2O2.ClH/c1-10(2)6-3-7-11-8(12)4-5-9(11)13;/h4-5H,3,6-7H2,1-2H3;1H
• InChIKey: BLZLWVCVBBDMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(dimethylamino)propyl]-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride
• IUPAC Traditional name: 1-[3-(dimethylamino)propyl]pyrrole-2,5-dione hydrochloride
• Synonyms: 1-[3-(dimethylamino)propyl]-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride

Database IDs

• MDL Number: MFCD20233574
• PubChem SID: 164334916
• PubChem CID: 54595090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.6571207
• LogD (pH = 7.4): -2.22526
• Log P: -0.3336226
• Molar Refractivity: 51.1326 cm^3
• Polarizability: 19.15805 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.268

Product Information

• Purity: 95%