1-(2-iodobenzoyl)piperazine hydrochloride

• ChemBase ID: 261309
• Molecular Formular: C11H14ClIN2O
• Molecular Mass: 352.59913
• Monoisotopic Mass: 351.98393876
• SMILES: C(=O)(c1c(I)cccc1)N1CCNCC1.Cl
• Canonical SMILES: Ic1ccccc1C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H13IN2O.ClH/c12-10-4-2-1-3-9(10)11(15)14-7-5-13-6-8-14;/h1-4,13H,5-8H2;1H
• InChIKey: MUGRWJJSGQMPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-iodobenzoyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(2-iodobenzoyl)piperazine hydrochloride
• Synonyms: 1-[(2-iodophenyl)carbonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD12912852
• PubChem SID: 164317219
• PubChem CID: 45791767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6097566
• LogD (pH = 7.4): 1.1041335
• Log P: 1.6642543
• Molar Refractivity: 69.0477 cm^3
• Polarizability: 26.463636 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%