1-[2-(methylamino)ethyl]pyrrolidin-2-one hydrochloride

• ChemBase ID: 274088
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: N1(C(=O)CCC1)CCNC.Cl
• Canonical SMILES: CNCCN1CCCC1=O.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c1-8-4-6-9-5-2-3-7(9)10;/h8H,2-6H2,1H3;1H
• InChIKey: NOULYGZDCHFHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylamino)ethyl]pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 1-[2-(methylamino)ethyl]pyrrolidin-2-one hydrochloride
• Synonyms: 1-[2-(methylamino)ethyl]pyrrolidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD18785607
• PubChem SID: 164329998
• PubChem CID: 54593025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9011211
• LogD (pH = 7.4): -2.8501854
• Log P: -0.7203367
• Molar Refractivity: 39.879 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): -0.457

Product Information

• Purity: 95%