pyrrolidin-3-ol hydrate hydrochloride

• ChemBase ID: 293312
• Molecular Formular: C4H12ClNO2
• Molecular Mass: 141.59658
• Monoisotopic Mass: 141.05565631
• SMILES: OC1CNCC1.Cl.O
• Canonical SMILES: OC1CNCC1.O.Cl
• InChI: InChI=1S/C4H9NO.ClH.H2O/c6-4-1-2-5-3-4;;/h4-6H,1-3H2;1H;1H2
• InChIKey: OJRFNPFXRCSDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrrolidin-3-ol hydrate hydrochloride
• IUPAC Traditional name: pyrrolidin-3-ol hydrate hydrochloride
• Synonyms: Pyrrolidin-3-ol hydrochloride hydrate

Database IDs

• PubChem SID: 180678843
• PubChem CID: 71710951

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

Product Information

• Purity: 95+%