1-[2-(4-phenylphenoxy)ethyl]pyrrolidine

• ChemBase ID: 154208
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: c1ccc(cc1)c1ccc(cc1)OCCN1CCCC1
• Canonical SMILES: C1CCN(C1)CCOc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C18H21NO/c1-2-6-16(7-3-1)17-8-10-18(11-9-17)20-15-14-19-12-4-5-13-19/h1-3,6-11H,4-5,12-15H2
• InChIKey: PKUGRVAJRGZDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-phenylphenoxy)ethyl]pyrrolidine
• IUPAC Traditional name: 1-[2-(4-phenylphenoxy)ethyl]pyrrolidine
• Synonyms: 1-[2-(4-Phenylphenoxy)ethyl]pyrrolidine; SC 22716

Database IDs

• CAS Number: 262451-89-8
• MDL Number: MFCD05664740
• PubChem SID: 24724585; 162248347
• PubChem CID: 10333202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7063992
• LogD (pH = 7.4): 2.3175895
• Log P: 3.8872418
• Molar Refractivity: 83.2175 cm^3
• Polarizability: 33.92494 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble22 mg/mL
• Apperance: off-white
• Melting Point: 58-60 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... LTA4H(4048)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C18H21NO

DETAILS

Sigma Aldrich - P7495

Biochem/physiol Actions
Cell-permeable leukotriene A4 (LTA4) hydrolase inhibitor that suppresses LTB4 production. Implicated in the pathogenesis of a number of diseases including inflammatory bowel disease and psoriasis.