oxalic acid 2-(pyrrolidin-1-yl)ethyl 2-(3,4-dichlorophenyl)acetate

• ChemBase ID: 131581
• Molecular Formular: C16H19Cl2NO6
• Molecular Mass: 392.23116
• Monoisotopic Mass: 391.05894269
• SMILES: c1cc(c(cc1CC(=O)OCCN1CCCC1)Cl)Cl.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C(Cc1ccc(c(c1)Cl)Cl)OCCN1CCCC1
• InChI: InChI=1S/C14H17Cl2NO2.C2H2O4/c15-12-4-3-11(9-13(12)16)10-14(18)19-8-7-17-5-1-2-6-17;3-1(4)2(5)6/h3-4,9H,1-2,5-8,10H2;(H,3,4)(H,5,6)
• InChIKey: DNZMGGBZEMUFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid 2-(pyrrolidin-1-yl)ethyl 2-(3,4-dichlorophenyl)acetate
• IUPAC Traditional name: oxalic acid 2-(pyrrolidin-1-yl)ethyl 2-(3,4-dichlorophenyl)acetate
• Synonyms: 1-Pyrrolidinylethyl 3,4-dichlorophenylacetate oxalate salt; N-(2-(3,4-dichlorophenyl)acetoxy)ethylpyrrolidine oxalate salt; AC915 oxalate salt

Database IDs

• MDL Number: MFCD02684399
• PubChem SID: 162225859; 24277966
• PubChem CID: 11957441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48224616
• LogD (pH = 7.4): 2.2262938
• Log P: 3.3894196
• Molar Refractivity: 77.3044 cm^3
• Polarizability: 30.41521 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble18 mg/mL (with heating)

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 ... OPRS1(10280)

DETAILS

Sigma Aldrich - A3595

Biochem/physiol Actions
σ1 opioid selective ligand; useful for masking σ1 sites in σ2 binding assays