2-(3-hydroxypyrrolidin-1-yl)acetic acid hydrochloride

• ChemBase ID: 799241
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: Cl.C(C(=O)O)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)CC(=O)O.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c8-5-1-2-7(3-5)4-6(9)10;/h5,8H,1-4H2,(H,9,10);1H
• InChIKey: PFLZQIXSMAAPHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypyrrolidin-1-yl)acetic acid hydrochloride
• IUPAC Traditional name: (3-hydroxypyrrolidin-1-yl)acetic acid hydrochloride
• Synonyms: (3-Hydroxy-pyrrolidin-1-yl)-acetic acid hydrochloride

Database IDs

• CAS Number: 1187931-13-0

CALCULATED PROPERTIES

• Acid pKa: 2.9532938
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.783497
• LogD (pH = 7.4): -3.8323386
• Log P: -3.7842765
• Molar Refractivity: 34.9316 cm^3
• Polarizability: 13.797867 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%