N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}naphthalene-2-carboxamide

• ChemBase ID: 126219
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: COc1ccccc1N1CCN(CC1)CCCCNC(=O)c1ccc2ccccc2c1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)CCCCNC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H31N3O2/c1-31-25-11-5-4-10-24(25)29-18-16-28(17-19-29)15-7-6-14-27-26(30)23-13-12-21-8-2-3-9-22(21)20-23/h2-5,8-13,20H,6-7,14-19H2,1H3,(H,27,30)
• InChIKey: MNHDKMDLOJSCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}naphthalene-2-carboxamide
• IUPAC Traditional name: N-{4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl}naphthalene-2-carboxamide
• Synonyms: N-[4-(4-(2-Methoxyphenyl)piperazinyl)butyl]-2-naphthamide; BP897; BP-897

Database IDs

• CAS Number: 314776-92-6
• MDL Number: MFCD04039996
• PubChem SID: 24278279; 162220559
• PubChem CID: 3038495
• CHEMBL: 25236
• Chemspider ID: 2302059
• Wikipedia Title: BP-897

CALCULATED PROPERTIES

• Acid pKa: 15.029893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8144561
• LogD (pH = 7.4): 3.5693116
• Log P: 4.2135744
• Molar Refractivity: 127.0242 cm^3
• Polarizability: 49.498077 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble10 mg/mL
• Apperance: off-white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... DRD2(1813), DRD3(1814), DRD4(1815)rat ... Adra1a(29412), Adra2a(25083), Drd1a(24316), Drd2(24318), Drd3(29238), Htr1a(24473)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C26H31N3O2

DETAILS

Sigma Aldrich - B9308

Biochem/physiol Actions
Partially selective D3 dopamine receptor agonist.
Legal Information
Sold with permission of INSERM and BIOPROJECT.