2-(4-iodophenyl)pyrrolidine hydrochloride

• ChemBase ID: 243381
• Molecular Formular: C10H13ClIN
• Molecular Mass: 309.57439
• Monoisotopic Mass: 308.9781251
• SMILES: N1C(c2ccc(cc2)I)CCC1.Cl
• Canonical SMILES: Ic1ccc(cc1)C1CCCN1.Cl
• InChI: InChI=1S/C10H12IN.ClH/c11-9-5-3-8(4-6-9)10-2-1-7-12-10;/h3-6,10,12H,1-2,7H2;1H
• InChIKey: GMIBOSAPGGIPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(4-iodophenyl)pyrrolidine hydrochloride
• Synonyms: 2-(4-iodophenyl)pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD22628361
• PubChem SID: 164299291
• PubChem CID: 71757241

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.30953926
• LogD (pH = 7.4): 0.02143678
• Log P: 2.9261036
• Molar Refractivity: 59.8797 cm^3
• Polarizability: 23.516306 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.057

Product Information

• Purity: 95%