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

• ChemBase ID: 291891
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: O=C(O)CN1CCC(O)C1
• Canonical SMILES: OC1CCN(C1)CC(=O)O
• InChI: InChI=1S/C6H11NO3/c8-5-1-2-7(3-5)4-6(9)10/h5,8H,1-4H2,(H,9,10)
• InChIKey: IMLUKRLXBCGVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 258530-57-3
• MDL Number: MFCD06796154
• PubChem SID: 180677422
• PubChem CID: 19817652

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: 95+%