3-(2-iodophenoxy)pyrrolidine hydrochloride

• ChemBase ID: 47320
• Molecular Formular: C10H13ClINO
• Molecular Mass: 325.57379
• Monoisotopic Mass: 324.97303972
• SMILES: c1(OC2CCNC2)c(I)cccc1.Cl
• Canonical SMILES: Ic1ccccc1OC1CNCC1.Cl
• InChI: InChI=1S/C10H12INO.ClH/c11-9-3-1-2-4-10(9)13-8-5-6-12-7-8;/h1-4,8,12H,5-7H2;1H
• InChIKey: FYKHPJQJZNODGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-iodophenoxy)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(2-iodophenoxy)pyrrolidine hydrochloride
• Synonyms: 2-Iodophenyl 3-pyrrolidinyl ether hydrochloride

Database IDs

• MDL Number: MFCD13561187
• PubChem SID: 162052083
• PubChem CID: 56831168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9011699
• LogD (pH = 7.4): -0.3921934
• Log P: 2.3283174
• Molar Refractivity: 61.1747 cm^3
• Polarizability: 24.273561 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