1-[(4-chlorophenyl)(phenyl)methyl]-4-methylpiperazine hydrochloride

• ChemBase ID: 106909
• Molecular Formular: C18H22Cl2N2
• Molecular Mass: 337.28668
• Monoisotopic Mass: 336.11600407
• SMILES: Cl.CN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
• Canonical SMILES: CN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1.Cl
• InChI: InChI=1S/C18H21ClN2.ClH/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16;/h2-10,18H,11-14H2,1H3;1H
• InChIKey: MSIJLVMSKDXAQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)(phenyl)methyl]-4-methylpiperazine hydrochloride
• IUPAC Traditional name: chlorcyclizine hydrochloride
• Synonyms: CHLORCYCLIZINE HYDROCHLORIDE

Database IDs

• CAS Number: 894-56-4
• EC Number: 212-972-5
• PubChem SID: 162087723
• PubChem CID: 62413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6866273
• LogD (pH = 7.4): 3.4505215
• Log P: 4.150047
• Molar Refractivity: 89.7384 cm^3
• Polarizability: 35.180374 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201858

MP Biomedicals Rare Chemical collection