AC915 oxalate salt|N-(2-(3,4-dichlorophenyl)acetoxy)ethylpyrrolidine oxalate salt|oxalic acid 2-(pyrrolidin-1-yl)ethyl 2-(3,4-dichlorophenyl)acetate|oxalic acid 2-(pyrrolidin-1-yl)ethyl 2-(3,4-dichl...

Molecular Formula

C₁₆H₁₉Cl₂NO₆

Molecular Mass

392.23116

Exact Mass

391.05894269

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

Canonic Smiles

OC(=O)C(=O)O.O=C(Cc1ccc(c(c1)Cl)Cl)OCCN1CCCC1

Isomeric Smiles

c1cc(c(cc1CC(=O)OCCN1CCCC1)Cl)Cl.C(=O)(C(=O)O)O

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.48224616

LogD (pH = 7.4)

2.2262938

Log P

3.3894196

Molar Refractivity

77.3044

Polarizability

30.41521

Polar Surface Area

29.54

Rotatable Bonds

Lipinski's Rule of Five

true

Commercial Catalog

Academic Data

Synonyms

AC915 oxalate saltN-(2-(3,4-dichlorophenyl)acetoxy)ethylpyrrolidine oxalate salt1-Pyrrolidinylethyl 3,4-dichlorophenylacetate oxalate salt

IUPAC Traditional name

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

IUPAC name

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

PubChem SID

16222585924277966

PubChem CID

11957441

MDL Number

MFCD02684399

Physical Property

Solubility

H2O: soluble18 mg/mL (with heating)

Safety Information

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

GHS Precautionary statements

P261-P305+P351+P338

Safety Statements

26-36

GHS Hazard statements

H315-H319-H335

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

German water hazard class

GHS Signal Word

Warning

Pharmacology Properties

Gene Information

human ... OPRS1(10280)

No Data Available

Click here to submit data

No Data Available

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Sigma Aldrich

A3595

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

No Data Available

Click here to submit data

Commercial Catalog

Academic Data

Synonyms

AC915 oxalate saltN-(2-(3,4-dichlorophenyl)acetoxy)ethylpyrrolidine oxalate salt1-Pyrrolidinylethyl 3,4-dichlorophenylacetate oxalate salt

IUPAC Traditional name

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

IUPAC name

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

PubChem SID

16222585924277966

PubChem CID

11957441

MDL Number

MFCD02684399

Physical Property

Solubility

H2O: soluble18 mg/mL (with heating)

Safety Information

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

GHS Precautionary statements

P261-P305+P351+P338

Safety Statements

26-36

GHS Hazard statements

H315-H319-H335

European Hazard Symbols

Irritant (Xi)

Risk Statements

36/37/38

German water hazard class

GHS Signal Word

Warning

Pharmacology Properties

Gene Information

human ... OPRS1(10280)

Sigma Aldrich

A3595

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

No Data Available

Click here to submit data

Molecule

ID:131581