1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane hydrochloride

• ChemBase ID: 154584
• Molecular Formular: C11H12Cl3N
• Molecular Mass: 264.57868
• Monoisotopic Mass: 263.00353243
• SMILES: c1cc(c(cc1C12CC1CNC2)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1Cl)C12CNCC2C1.Cl
• InChI: InChI=1S/C11H11Cl2N.ClH/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;/h1-3,8,14H,4-6H2;1H
• InChIKey: KAGBHVBIOJBGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane hydrochloride
• IUPAC Traditional name: 1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane hydrochloride
• Synonyms: (±)-1-(3,4-dichlorophenyl)-3-azabicyclo-[3.1.0]hexane hydrochloride; DOV 216,303

Database IDs

• CAS Number: 86215-36-3
• MDL Number: MFCD06407666
• PubChem SID: 162248722
• PubChem CID: 9795275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4797196
• LogD (pH = 7.4): -0.099218056
• Log P: 2.7544641
• Molar Refractivity: 58.8771 cm^3
• Polarizability: 23.29006 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥10 mg/mL
• Apperance: white to beige powder

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C11H11Cl2N · HCl

DETAILS

Sigma Aldrich - D6446

Biochem/physiol Actions
Triple reuptake inhibitor (TRI); serotonin-norepinephrine-dopamine reuptake inhibitor (SNDRI); IC50 values of ~20, 14, and 78 nM, respectively.