(3S)-pyrrolidin-3-ol

• ChemBase ID: 89141
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: N1CC[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CNCC1
• InChI: InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2/t4-/m0/s1
• InChIKey: JHHZLHWJQPUNKB-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-pyrrolidin-3-ol
• Synonyms: (3S)-Pyrrolidin-3-ol; (3S)-3-Hydroxypyrrolidine; (S)-3-Hydroxypyrrolidine; (S)-3-Pyrrolidinol; (S)-pyrrolidin-3-ol; (S)-(-)-3-Pyrrolidinol; (S)-(-)-3-Hydroxypyrrolidine; (S)-3-羟基吡咯烷; (S)-3-吡咯烷醇; (S)-(-)-3-羟基吡咯烷

Database IDs

• CAS Number: 100243-39-8
• MDL Number: MFCD00192426
• Beilstein Number: 4652606; 5376132
• PubChem SID: 162076025; 24880172
• PubChem CID: 2733874

CALCULATED PROPERTIES

• Acid pKa: 14.857613
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1708517
• LogD (pH = 7.4): -3.8556705
• Log P: -0.93477863
• Molar Refractivity: 23.5523 cm^3
• Polarizability: 9.517664 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15°C
• Boiling Point: 108-110°C/8mm
• Flash Point: >110°C(230°F); 109 °C; 228.2 °F
• Density: 1.048; 1.078 g/mL at 20 °C(lit.)
• Refractive Index: 1.4900; n20/D 1.490
• Optical Rotation: [α]20/D -6.5±1.5°, c = 3.5% in methanol; -6.5 (c=3.5 in methanol)

Safety Information

• Storage Warning: Air Sensitive & Hygroscopic; Irritant/Air Sensitive/Store under inert gas
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC); 98%; 99%, ee 99%
• Optical Purity: enantiomeric ratio: ≥98:2 (GC)
• Empirical Formula (Hill Notation): C4H9NO

DETAILS

Sigma Aldrich - 56437

Packaging
1, 5 mL in glass bottle

REFERENCES

• Product of Toray Industries, Inc.