1-[2-(4-benzylphenoxy)ethyl]pyrrolidine hydrochloride

• ChemBase ID: 154503
• Molecular Formular: C19H24ClNO
• Molecular Mass: 317.85296
• Monoisotopic Mass: 317.15464207
• SMILES: c1ccc(cc1)Cc1ccc(cc1)OCCN1CCCC1.Cl
• Canonical SMILES: c1ccc(cc1)Cc1ccc(cc1)OCCN1CCCC1.Cl
• InChI: InChI=1S/C19H23NO.ClH/c1-2-6-17(7-3-1)16-18-8-10-19(11-9-18)21-15-14-20-12-4-5-13-20;/h1-3,6-11H,4-5,12-16H2;1H
• InChIKey: ZWMCGZQOUYHEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine hydrochloride
• Synonyms: 1-[2-[4-(phenylmethyl)phenoxy]ethyl]-Pyrrolidine hydrochloride; PBPE hydrochloride

Database IDs

• CAS Number: 262425-59-2
• MDL Number: MFCD17215937
• PubChem SID: 162248642
• PubChem CID: 71311880

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1244664
• LogD (pH = 7.4): 2.7118106
• Log P: 4.3318105
• Molar Refractivity: 87.8185 cm^3
• Polarizability: 34.269108 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >20 mg/mL
• Apperance: white powder

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C19H23NO·HCl

DETAILS

Sigma Aldrich - B4688

Biochem/physiol Actions
PBPE is a selective ligand of anti-estrogen binding site (AEBS) (Ki=1.2 nM).