3-(3-iodophenoxy)pyrrolidine hydrochloride

• ChemBase ID: 21057
• Molecular Formular: C10H13ClINO
• Molecular Mass: 325.57379
• Monoisotopic Mass: 324.97303972
• SMILES: N1CCC(Oc2cc(I)ccc2)C1.Cl
• Canonical SMILES: Ic1cccc(c1)OC1CNCC1.Cl
• InChI: InChI=1S/C10H12INO.ClH/c11-8-2-1-3-9(6-8)13-10-4-5-12-7-10;/h1-3,6,10,12H,4-5,7H2;1H
• InChIKey: FOXKFJAFDUVAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-iodophenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(3-iodophenoxy)pyrrolidine hydrochloride
• Synonyms: 3-(3-Iodophenoxy)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD09997069
• PubChem SID: 160984364
• PubChem CID: 46735720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90183824
• LogD (pH = 7.4): -0.40890053
• Log P: 2.3283174
• Molar Refractivity: 61.1747 cm^3
• Polarizability: 24.262968 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false