pyrrolidin-3-ylmethanol hydrate hydrochloride

• ChemBase ID: 292058
• Molecular Formular: C5H14ClNO2
• Molecular Mass: 155.62316
• Monoisotopic Mass: 155.07130637
• SMILES: OCC1CNCC1.Cl.O
• Canonical SMILES: OCC1CNCC1.O.Cl
• InChI: InChI=1S/C5H11NO.ClH.H2O/c7-4-5-1-2-6-3-5;;/h5-7H,1-4H2;1H;1H2
• InChIKey: DTRUQHLMAAARJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09800469
• PubChem SID: 180677589
• PubChem CID: 70700918

CALCULATED PROPERTIES

• Acid pKa: 15.429756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.05618
• LogD (pH = 7.4): -3.8651216
• Log P: -0.81723005
• Molar Refractivity: 28.5359 cm^3
• Polarizability: 11.356206 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%