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Screening compounds

Pseudoallococaine

Also known as (R)-Allopseudococaine, Allopseudococain, Allo-psi-cocaine

CAS 518-97-8Formula C17H21NO4Molar mass 303.36 g/mol
Prohibited, not for trade
Why it is not for trade
Pseudoallococaine chemical structure, C17H21NO4, CAS 518-97-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
518-97-8
Formula
C17H21NO4
Molar mass
303.36 g/mol
HS code
293399
Category
Screening compounds

What is Pseudoallococaine?

Plain description, key identifiers and synonyms

Pseudoallococaine is a chemical substance with the molecular formula C17H21NO4 and a molar mass of 303.36 g/mol. Its CAS registry number is 518-97-8. The IUPAC name is methyl (1R,2S,3R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
methyl (1R,2S,3R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CAS number
518-97-8 CAS number cross-checked
Molecular formula
C17H21NO4
InChIKey
ZPUCINDJVBIVPJ-YJNKXOJESA-N
InChI
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14+,15-/m0/s1
Canonical SMILES
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
Isomeric SMILES
CN1[C@H]2CC[C@@H]1[C@@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC

Synonyms

  • (R)-Allopseudococaine
  • Allopseudococain
  • Allo-psi-cocaine
  • Allopseudococaine (6CI)
  • Methyl (1R,2S,3R,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
  • 1alphaH,5alphaH-Tropane-2alpha-carboxylic acid, 3alpha-hydroxy-, methyl ester, benzoate (ester) (8CI)
  • 8-azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)-
  • 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, (1R,2S,3R,5S)- (9CI)
  • 8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl-, methyl ester, [1R-(endo,endo)]-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
303.36 g/molcalc.
Exact mass
303.1471 Dacalc.
LogP (octanol/water)
1.87calc.
Topological polar surface area
55.84 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
3calc.
Heavy atoms
22calc.
Rings
3calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.53calc.
Formal charge
0calc.
Stereocentres
4calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(OC1CC2CCC(C1)N2)c1ccccc1

O=C(OC1CC2CCC(C1)N2)c1ccccc1

3 rings, 17 atoms.

125 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Pseudoallococaine suppliers

Trading restrictions apply to this substance

Narcotic drug

Pseudoallococaine is prohibited on CompoundList. Listings, quotes and messages are disabled. This page is kept for information only.

Listing and enquiries are not allowed for this substance.

Reference: UN Single Convention on Narcotic Drugs 1961, HS 2022 subheading 2939.72 (cocaine and ecgonine)

Our policy on controlled substances

Pseudoallococaine price

Indicative price range per kg from live supplier offers

Prices are not shown for prohibited substances.

Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

Narcotic drug

Pseudoallococaine is prohibited on CompoundList. Listings, quotes and messages are disabled. This page is kept for information only.

Listing and enquiries are not allowed for this substance.

Reference: UN Single Convention on Narcotic Drugs 1961, HS 2022 subheading 2939.72 (cocaine and ecgonine)

Our policy on controlled substances

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Pseudoallococaine is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Pseudoallococaine is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Pseudoallococaine, based on the data on this page

What is Pseudoallococaine?

Pseudoallococaine is a chemical substance with the molecular formula C17H21NO4 and a molar mass of 303.36 g/mol. Its CAS registry number is 518-97-8. The IUPAC name is methyl (1R,2S,3R,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

What is the CAS number of Pseudoallococaine?

The CAS registry number of Pseudoallococaine is 518-97-8.

What is the molecular formula and weight of Pseudoallococaine?

The molecular formula of Pseudoallococaine is C17H21NO4 and its molar mass is 303.36 g/mol.

What is Pseudoallococaine used for?

Known uses and roles of Pseudoallococaine include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Pseudoallococaine hazardous?

No GHS hazard classification for Pseudoallococaine is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Pseudoallococaine?

Pseudoallococaine is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Can I buy Pseudoallococaine on CompoundList?

No. Pseudoallococaine is on our prohibited list, so listings, quotes and messages for it are disabled. This page is kept for information only.

Guides for buyers

Practical guides that help when you source, ship or handle Pseudoallococaine

Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page

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