(3R)-pyrrolidin-3-ol hydrochloride

• ChemBase ID: 68511
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: N1C[C@@H](CC1)O.Cl
• Canonical SMILES: O[C@H]1CNCC1.Cl
• InChI: InChI=1S/C4H9NO.ClH/c6-4-1-2-5-3-4;/h4-6H,1-3H2;1H/t4-;/m1./s1
• InChIKey: QPMSJEFZULFYTB-PGMHMLKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: (3R)-pyrrolidin-3-ol hydrochloride
• Synonyms: (R)-3-Hydroxypyrrolidine hydrochloride; (3R)-Pyrrolidin-3-ol hydrochloride; (3R)-3-Hydroxypyrrolidine hydrochloride; (R)-3-Hydroxypyrrolidine hydrochloride; (R)-3-Pyrrolidinol hydrochloride; (3R)-pyrrolidin-3-ol hydrochloride; (R)-3-Pyrrolidinol hydrochloride; (R)-3-Hydroxypyrrolidine hydrochloride; (R)-3-羟基吡咯烷 盐酸盐; (R)-3-吡咯烷醇 盐酸盐; (R)-3-羟基吡咯烷盐酸盐

Database IDs

• CAS Number: 104706-47-0
• MDL Number: MFCD00191570
• Beilstein Number: 4450078
• PubChem SID: 24866938; 162034242
• PubChem CID: 2759336

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: 104-107 °C(lit.); 104-107°C; 106-109 °C
• Optical Rotation: [α]20/D -7.6°, c = 3.5 in methanol; [α]20/D -7.9±0.5°, c = 3.5% in methanol; -7.6 (c=3.5 in methanol)
• Hydrophobicity(logP): -0.927

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (AT); 95%; 95+%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C4H9NO · HCl

DETAILS

Sigma Aldrich - 430722

Packaging
10 g in glass bottle

Sigma Aldrich - 56438

Other Notes
Incorporation of this heterocycle often confers increased activity to bioactive molecules1,2