1-(naphthalen-1-yl)piperazine hydrochloride

• ChemBase ID: 103933
• Molecular Formular: C14H17ClN2
• Molecular Mass: 248.75118
• Monoisotopic Mass: 248.10802623
• SMILES: Cl.C1CN(CCN1)c1c2ccccc2ccc1
• Canonical SMILES: N1CCN(CC1)c1cccc2c1cccc2.Cl
• InChI: InChI=1S/C14H16N2.ClH/c1-2-6-13-12(4-1)5-3-7-14(13)16-10-8-15-9-11-16;/h1-7,15H,8-11H2;1H
• InChIKey: ZYVYPNZFOCZLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-yl)piperazine hydrochloride
• IUPAC Traditional name: naphthylpiperazine hydrochloride
• Synonyms: 1-(1-Naphthyl)piperazine hydrochloride; 1-(Naphthalen-1-yl)piperazine hydrochloride; 1-(1-NAPHTHYL)PIPERAZINE

Database IDs

• CAS Number: 104113-71-5; 57536-86-4
• MDL Number: MFCD00055161
• PubChem SID: 24278118; 162091546
• PubChem CID: 2737391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46359554
• LogD (pH = 7.4): 1.0621687
• Log P: 2.534838
• Molar Refractivity: 67.6922 cm^3
• Polarizability: 27.261673 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: slightly soluble; H2O: soluble
• Apperance: white needles
• Melting Point: 318°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... HTR1A(3350), HTR1B(3351), HTR1D(3352), HTR1E(3354), HTR1F(3355), HTR2A(3356), HTR2B(3357), HTR2C(3358)

DETAILS

MP Biomedicals - 02153612

Hydrochloride
Serotonin 5-HT1 agonist; 5-HT2 antagonist.

Sigma Aldrich - S003

Biochem/physiol Actions
5-HT1 serotonin receptor agonist; 5-HT2 serotonin receptor antagonist.