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

• ChemBase ID: 265242
• Molecular Formular: C7H15ClN2O2
• Molecular Mass: 194.6592
• Monoisotopic Mass: 194.08220541
• SMILES: N1(C(=O)CCC1)CC(O)CN.Cl
• Canonical SMILES: NCC(CN1CCCC1=O)O.Cl
• InChI: InChI=1S/C7H14N2O2.ClH/c8-4-6(10)5-9-3-1-2-7(9)11;/h6,10H,1-5,8H2;1H
• InChIKey: XUZWKFBNSPMFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705710
• PubChem SID: 164321152
• PubChem CID: 47002358

CALCULATED PROPERTIES

• 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
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -1.571

Product Information

• Purity: 95%