1-[2-hydroxy-3-(methylamino)propyl]pyrrolidin-2-one

• ChemBase ID: 262077
• Molecular Formular: C8H16N2O2
• Molecular Mass: 172.22484
• Monoisotopic Mass: 172.12117776
• SMILES: N1(C(=O)CCC1)CC(O)CNC
• Canonical SMILES: CNCC(CN1CCCC1=O)O
• InChI: InChI=1S/C8H16N2O2/c1-9-5-7(11)6-10-4-2-3-8(10)12/h7,9,11H,2-6H2,1H3
• InChIKey: ZMESCLLKMGZIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-3-(methylamino)propyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[2-hydroxy-3-(methylamino)propyl]pyrrolidin-2-one
• Synonyms: 1-[2-hydroxy-3-(methylamino)propyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD11135061
• PubChem SID: 164317987
• PubChem CID: 43187945

CALCULATED PROPERTIES

• Acid pKa: 14.507116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5421624
• LogD (pH = 7.4): -3.5613952
• Log P: -1.3506716
• Molar Refractivity: 45.8415 cm^3
• Polarizability: 18.112263 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -1.267

Product Information

• Purity: 95%