1-(3-aminopropyl)-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride

• ChemBase ID: 235042
• Molecular Formular: C7H11ClN2O2
• Molecular Mass: 190.62744
• Monoisotopic Mass: 190.05090528
• SMILES: N1(C(=O)C=CC1=O)CCCN.Cl
• Canonical SMILES: NCCCN1C(=O)C=CC1=O.Cl
• InChI: InChI=1S/C7H10N2O2.ClH/c8-4-1-5-9-6(10)2-3-7(9)11;/h2-3H,1,4-5,8H2;1H
• InChIKey: SGVOTZVQRDVUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminopropyl)-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride
• IUPAC Traditional name: 1-(3-aminopropyl)pyrrole-2,5-dione hydrochloride
• Synonyms: 1-(3-aminopropyl)-2,5-dihydro-1H-pyrrole-2,5-dione hydrochloride

Database IDs

• MDL Number: MFCD11519188
• PubChem SID: 164290952
• PubChem CID: 57383512

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1577435
• LogD (pH = 7.4): -3.4330626
• Log P: -1.149251
• Molar Refractivity: 41.0633 cm^3
• Polarizability: 15.4921 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.538

Product Information

• Purity: 95%