1-[(2-iodophenyl)methyl]-4-methylpiperazine

• ChemBase ID: 101288
• Molecular Formular: C12H17IN2
• Molecular Mass: 316.18125
• Monoisotopic Mass: 316.04364655
• SMILES: N1(Cc2c(I)cccc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1I
• InChI: InChI=1S/C12H17IN2/c1-14-6-8-15(9-7-14)10-11-4-2-3-5-12(11)13/h2-5H,6-10H2,1H3
• InChIKey: HSNIZBDTYYAXLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-iodophenyl)methyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[(2-iodophenyl)methyl]-4-methylpiperazine
• Synonyms: 1-(2-iodobenzyl)-4-methylpiperazine

Database IDs

• CAS Number: 156333-97-0
• MDL Number: MFCD06797860
• PubChem SID: 162088210
• PubChem CID: 15643052

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.16982624
• LogD (pH = 7.4): 1.9392543
• Log P: 2.6907067
• Molar Refractivity: 74.0133 cm^3
• Polarizability: 28.692354 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2

PROPERTIES

Product Information

• Purity: 90%