3-(2-methoxyphenoxy)pyrrolidine hydrochloride

• ChemBase ID: 47182
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c1(OC2CCNC2)c(OC)cccc1.Cl
• Canonical SMILES: COc1ccccc1OC1CNCC1.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-13-10-4-2-3-5-11(10)14-9-6-7-12-8-9;/h2-5,9,12H,6-8H2,1H3;1H
• InChIKey: PBHMIXXPBVOEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-methoxyphenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(2-Methoxyphenoxy)pyrrolidine hydrochloride

Database IDs

• CAS Number: 17741-15-0
• MDL Number: MFCD09998958
• PubChem SID: 162051945
• PubChem CID: 19382457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9877206
• LogD (pH = 7.4): -1.4772168
• Log P: 1.2417017
• Molar Refractivity: 54.2754 cm^3
• Polarizability: 21.685764 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false