2-(1,2-dihydroxyethyl)pyrrolidine-3,4-diol hydrochloride

• ChemBase ID: 105142
• Molecular Formular: C6H14ClNO4
• Molecular Mass: 199.63266
• Monoisotopic Mass: 199.06113561
• SMILES: Cl.OCC(O)C1NCC(O)C1O
• Canonical SMILES: OCC(C1NCC(C1O)O)O.Cl
• InChI: InChI=1S/C6H13NO4.ClH/c8-2-4(10)5-6(11)3(9)1-7-5;/h3-11H,1-2H2;1H
• InChIKey: IFRNNJQXHHLGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-dihydroxyethyl)pyrrolidine-3,4-diol hydrochloride
• IUPAC Traditional name: 2-(1,2-dihydroxyethyl)pyrrolidine-3,4-diol hydrochloride
• Synonyms: 1,4-DIDEOXY-1,4-IMINO-D-MANNITOL HYDROCHLORIDE

Database IDs

• CAS Number: 114976-76-0
• PubChem SID: 162093283
• PubChem CID: 19909903

CALCULATED PROPERTIES

• LogD (pH = 5.5): -5.9524345
• LogD (pH = 7.4): -4.529607
• Log P: -2.8857431
• Molar Refractivity: 36.5744 cm^3
• Polarizability: 15.1906805 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.163428
• H Acceptors: 5
• H Donor: 5

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02158911

Purity: >98% Mannosidase inhibitor.

REFERENCES

• Fleet, G.W.J., et.al., J. Chem. Soc. Chem. Commun., 1240 (1984).