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

• ChemBase ID: 48705
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: N1(C(=O)CN)CC(CC1)O.Cl
• Canonical SMILES: NCC(=O)N1CCC(C1)O.Cl
• InChI: InChI=1S/C6H12N2O2.ClH/c7-3-6(10)8-2-1-5(9)4-8;/h5,9H,1-4,7H2;1H
• InChIKey: UAHJZKUEMZPZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(3-hydroxy-1-pyrrolidinyl)-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13561973
• PubChem SID: 162053468
• PubChem CID: 56831794

CALCULATED PROPERTIES

• Acid pKa: 14.827446
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.736859
• LogD (pH = 7.4): -3.0527697
• Log P: -2.2489662
• Molar Refractivity: 36.4779 cm^3
• Polarizability: 14.451455 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false