1-(3-amino-2-hydroxypropyl)pyrrolidin-2-one

• ChemBase ID: 264881
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: N1(C(=O)CCC1)CC(O)CN
• Canonical SMILES: NCC(CN1CCCC1=O)O
• InChI: InChI=1S/C7H14N2O2/c8-4-6(10)5-9-3-1-2-7(9)11/h6,10H,1-5,8H2
• InChIKey: QQYNONWEZCBLKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-2-hydroxypropyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-amino-2-hydroxypropyl)pyrrolidin-2-one
• Synonyms: 1-(3-amino-2-hydroxypropyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09742266
• PubChem SID: 164320791
• PubChem CID: 16795444

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.514211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.722763
• LogD (pH = 7.4): -3.5202053
• Log P: -1.783252
• Molar Refractivity: 41.0669 cm^3
• Polarizability: 16.280312 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): -1.571

Product Information

• Purity: 95%