(3S)-pyrrolidin-3-ylmethanol

• ChemBase ID: 294874
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: OC[C@@H]1CNCC1
• Canonical SMILES: OC[C@@H]1CNCC1
• InChI: InChI=1S/C5H11NO/c7-4-5-1-2-6-3-5/h5-7H,1-4H2/t5-/m0/s1
• InChIKey: QOTUIIJRVXKSJU-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-pyrrolidin-3-ylmethanol
• IUPAC Traditional name: (3S)-pyrrolidin-3-ylmethanol
• Synonyms: (S)-Pyrrolidin-3-ylmethanol; (S)-3-Pyrrolidinemethanol; L-beta-Prolinol

Database IDs

• CAS Number: 110013-19-9
• MDL Number: MFCD09260722
• PubChem SID: 180680405
• PubChem CID: 7446911

CALCULATED PROPERTIES

• Acid pKa: 15.429756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.05618
• LogD (pH = 7.4): -3.8651216
• Log P: -0.81723005
• Molar Refractivity: 28.5359 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-176°C
• Density: 0.979

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%