1-[(3-iodophenyl)methyl]pyrrolidine

• ChemBase ID: 92832
• Molecular Formular: C11H14IN
• Molecular Mass: 287.14003
• Monoisotopic Mass: 287.01709745
• SMILES: N1(CCCC1)Cc1cccc(c1)I
• Canonical SMILES: Ic1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C11H14IN/c12-11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2
• InChIKey: MVFZIRZPTAFNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-iodophenyl)methyl]pyrrolidine
• IUPAC Traditional name: 1-[(3-iodophenyl)methyl]pyrrolidine
• Synonyms: 1-(3-iodobenzyl)pyrrolidine; 1-(3-Iodobenzyl)pyrrolidine 97%

Database IDs

• CAS Number: 884507-44-2
• MDL Number: MFCD07775751
• PubChem SID: 162079530
• PubChem CID: 18525871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3440222
• LogD (pH = 7.4): 2.94292
• Log P: 3.2493846
• Molar Refractivity: 65.5042 cm^3
• Polarizability: 25.33807 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%