(3S)-pyrrolidin-3-ol hydrochloride

• ChemBase ID: 77693
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: N1CC[C@@H](C1)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-;/m0./s1
• InChIKey: QPMSJEFZULFYTB-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 122536-94-1; 100243-39-8
• MDL Number: MFCD00272298
• PubChem SID: 162042565
• PubChem CID: 22309122

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: 106-107°C
• Boiling Point: 108-110°C/8mm
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%; 97%; 98%