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

• ChemBase ID: 285899
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 139.5807
• Monoisotopic Mass: 139.04000625
• SMILES: N1C[C@H]([C@H](C1)O)O.Cl
• Canonical SMILES: O[C@@H]1CNC[C@@H]1O.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c6-3-1-5-2-4(3)7;/h3-7H,1-2H2;1H/t3-,4+
• InChIKey: VADWFRGDDJHKNB-HKTIBRIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-pyrrolidine-3,4-diol hydrochloride
• IUPAC Traditional name: (3R,4S)-pyrrolidine-3,4-diol hydrochloride
• Synonyms: cis-pyrrolidine-3,4-diol hydrochloride

Database IDs

• MDL Number: MFCD21602660
• PubChem SID: 180671430
• PubChem CID: 21970171

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

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): -1.377

Product Information

• Purity: 95%