1-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)ethan-1-one hydrochloride

• ChemBase ID: 48762
• Molecular Formular: C7H15ClN2O2
• Molecular Mass: 194.6592
• Monoisotopic Mass: 194.08220541
• SMILES: N1(C(=O)CNC)CC(CC1)O.Cl
• Canonical SMILES: CNCC(=O)N1CCC(C1)O.Cl
• InChI: InChI=1S/C7H14N2O2.ClH/c1-8-4-7(11)9-3-2-6(10)5-9;/h6,8,10H,2-5H2,1H3;1H
• InChIKey: VSLVTCJCMQWVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)ethanone hydrochloride
• Synonyms: 1-(3-Hydroxy-1-pyrrolidinyl)-2-(methylamino)-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13562019
• PubChem SID: 162053525
• PubChem CID: 53407956

CALCULATED PROPERTIES

• Acid pKa: 14.827446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.7922616
• LogD (pH = 7.4): -3.2407668
• Log P: -1.8163857
• Molar Refractivity: 41.2525 cm^3
• Polarizability: 16.280312 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false