3-(aminomethyl)-1-methylpyrrolidine-2,5-dione hydrochloride

• ChemBase ID: 235980
• Molecular Formular: C6H11ClN2O2
• Molecular Mass: 178.61674
• Monoisotopic Mass: 178.05090528
• SMILES: N1(C(=O)C(CC1=O)CN)C.Cl
• Canonical SMILES: CN1C(=O)C(CC1=O)CN.Cl
• InChI: InChI=1S/C6H10N2O2.ClH/c1-8-5(9)2-4(3-7)6(8)10;/h4H,2-3,7H2,1H3;1H
• InChIKey: NLMWYHXSEGYINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-1-methylpyrrolidine-2,5-dione hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-1-methylpyrrolidine-2,5-dione hydrochloride
• Synonyms: 3-(aminomethyl)-1-methylpyrrolidine-2,5-dione hydrochloride

Database IDs

• MDL Number: MFCD20542871
• PubChem SID: 164291890
• PubChem CID: 13126048

CALCULATED PROPERTIES

• Acid pKa: 19.541044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6047387
• LogD (pH = 7.4): -3.685046
• Log P: -1.6144621
• Molar Refractivity: 35.1848 cm^3
• Polarizability: 13.913425 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -1.05

Product Information

• Purity: 95%