(3S,4S)-pyrrolidine-3,4-diol

• ChemBase ID: 806133
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: N1C[C@@H]([C@H](C1)O)O
• Canonical SMILES: O[C@H]1CNC[C@@H]1O
• InChI: InChI=1S/C4H9NO2/c6-3-1-5-2-4(3)7/h3-7H,1-2H2/t3-,4-/m0/s1
• InChIKey: JCZPOYAMKJFOLA-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-pyrrolidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-pyrrolidine-3,4-diol
• Synonyms: (3S,4S)-PYRROLIDINE-3,4-DIOL

Database IDs

• CAS Number: 9046-10-0

CALCULATED PROPERTIES

• Acid pKa: 13.509057
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.8352766
• LogD (pH = 7.4): -4.0209193
• Log P: -1.6250733
• Molar Refractivity: 24.6494 cm^3
• Polarizability: 10.177998 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%