[2-(3,4-dichlorophenyl)ethyl][2-(dimethylamino)ethyl]methylamine dihydrobromide

• ChemBase ID: 154292
• Molecular Formular: C13H22Br2Cl2N2
• Molecular Mass: 437.04118
• Monoisotopic Mass: 433.95267807
• SMILES: CN(C)CCN(C)CCc1ccc(c(c1)Cl)Cl.Br.Br
• Canonical SMILES: CN(CCc1ccc(c(c1)Cl)Cl)CCN(C)C.Br.Br
• InChI: InChI=1S/C13H20Cl2N2.2BrH/c1-16(2)8-9-17(3)7-6-11-4-5-12(14)13(15)10-11;;/h4-5,10H,6-9H2,1-3H3;2*1H
• InChIKey: WOALTFHGLDVJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dichlorophenyl)ethyl][2-(dimethylamino)ethyl]methylamine dihydrobromide
• IUPAC Traditional name: [2-(3,4-dichlorophenyl)ethyl][2-(dimethylamino)ethyl]methylamine dihydrobromide
• Synonyms: BD 1047 dihydrobromide; BD 1047 dihydrobromide

Database IDs

• CAS Number: 138356-21-5
• MDL Number: MFCD00792739
• PubChem SID: 162248431
• PubChem CID: 45073418

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.14587198
• LogD (pH = 7.4): 1.4755652
• Log P: 3.4300377
• Molar Refractivity: 76.9844 cm^3
• Polarizability: 29.94687 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Solubility: H2O: >5 mg/mL
• Apperance: white powder

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C13H20Cl2N2 · 2 HBr

DETAILS

Sigma Aldrich - B8562

Biochem/physiol Actions
BD-1047 is a selective, putative σ receptor antagonist with antidystonic activity. BD-1047 has >50-fold selectivity at σ1 over σ2 and also >100-fold selectivity over opiate, phencyclidine, muscarinic, dopamine, α1- & α2-adrenoceptor, 5-HT1, and 5-HT2. Though s receptor antagonism is consistent with antipsychotic, especially anti-schizophrenic, activity, BD-1047 shows only modest activity in animal screens for antipsychotics.1