[(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 52623
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: [C@H]1(CNC[C@@H]1CO)CO
• Canonical SMILES: OC[C@@H]1CNC[C@@H]1CO
• InChI: InChI=1S/C6H13NO2/c8-3-5-1-7-2-6(5)4-9/h5-9H,1-4H2/t5-,6+
• InChIKey: ZRERAZQFEFFXSJ-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
• Synonyms: cis-Pyrrolidine-3,4-diyldimethanol

Database IDs

• CAS Number: 848616-45-5
• MDL Number: MFCD15072115
• PubChem SID: 162057386
• PubChem CID: 16726851

CALCULATED PROPERTIES

• Acid pKa: 15.115854
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -5.082227
• LogD (pH = 7.4): -4.7235456
• Log P: -1.8473791
• Molar Refractivity: 34.8374 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%