1-[2-(2-chlorophenoxy)ethyl]pyrrolidin-3-ol

• ChemBase ID: 239093
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: N1(CC(CC1)O)CCOc1c(Cl)cccc1
• Canonical SMILES: OC1CCN(C1)CCOc1ccccc1Cl
• InChI: InChI=1S/C12H16ClNO2/c13-11-3-1-2-4-12(11)16-8-7-14-6-5-10(15)9-14/h1-4,10,15H,5-9H2
• InChIKey: YRIUYYKTCASZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-chlorophenoxy)ethyl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[2-(2-chlorophenoxy)ethyl]pyrrolidin-3-ol
• Synonyms: 1-[2-(2-chlorophenoxy)ethyl]pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD17248831
• PubChem SID: 164295003
• PubChem CID: 62917668

CALCULATED PROPERTIES

• Acid pKa: 14.847206
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37365314
• LogD (pH = 7.4): 1.2946577
• Log P: 1.6963636
• Molar Refractivity: 64.204 cm^3
• Polarizability: 25.363285 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%