pyrrolidin-3-ol hydrochloride

• ChemBase ID: 63298
• Molecular Formular: C4H10ClNO
• Molecular Mass: 123.5813
• Monoisotopic Mass: 123.04509163
• SMILES: C1(O)CNCC1.Cl
• Canonical SMILES: OC1CNCC1.Cl
• InChI: InChI=1S/C4H9NO.ClH/c6-4-1-2-5-3-4;/h4-6H,1-3H2;1H
• InChIKey: QPMSJEFZULFYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ol hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ol hydrochloride
• Synonyms: 3-Hydroxypyrrolidine hydrochloride; Pyrrolidin-3-ol hydrochloride; Pyrrolidin-3-ol hydrochloride; 3-Hydroxypyrrolidine hydrochloride 97%

Database IDs

• CAS Number: 86070-82-8
• MDL Number: MFCD03001754
• PubChem SID: 162029037
• PubChem CID: 2769408

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

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%