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Screening compounds

Neotriangularine

Also known as [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate, Neotriangularicine, 2-Butenoic acid, 2-(hydroxymethyl)-, ((1R,7aR)-2,3,5,7a-tetrahydro-1-(((2Z)-2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-7-yl)methyl ester, (2E)-

CAS 87392-67-4Formula C18H25NO5Molar mass 335.40 g/mol
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Neotriangularine chemical structure, C18H25NO5, CAS 87392-67-4
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
87392-67-4
Formula
C18H25NO5
Molar mass
335.40 g/mol
HS code
293399
Category
Screening compounds

What is Neotriangularine?

Plain description, key identifiers and synonyms

[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate has been reported in Jacobaea aquatica and Delairea odorata.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
CAS number
87392-67-4
Molecular formula
C18H25NO5
InChIKey
GOENJWUGVSLZDQ-VWZNVZDASA-N
InChI
InChI=1S/C18H25NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-6,15-16,20H,7-11H2,1-3H3/b12-4+,13-5-/t15-,16-/m1/s1
Canonical SMILES
CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(=CC)CO)C12
Isomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO

Synonyms

  • [(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
  • Neotriangularicine
  • 2-Butenoic acid, 2-(hydroxymethyl)-, ((1R,7aR)-2,3,5,7a-tetrahydro-1-(((2Z)-2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-7-yl)methyl ester, (2E)-

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
335.40 g/molcalc.
Exact mass
335.1733 Dacalc.
LogP (octanol/water)
1.36calc.
Topological polar surface area
76.07 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
6calc.
Heavy atoms
24calc.
Rings
2calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.56calc.
Formal charge
0calc.
Stereocentres
2calc.
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, C1=CC2CCCN2C1

C1=CC2CCCN2C1

2 rings, 8 atoms, the 2,3,5,7A-Tetrahydro-1H-pyrrolizine ring system.

130 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.

Neotriangularine suppliers

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Neotriangularine price

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Neotriangularine 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 Neotriangularine is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Neotriangularine?

[(7R,8R)-7-[(E)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate has been reported in Jacobaea aquatica and Delairea odorata.

What is the CAS number of Neotriangularine?

The CAS registry number of Neotriangularine is 87392-67-4.

What is the molecular formula and weight of Neotriangularine?

The molecular formula of Neotriangularine is C18H25NO5 and its molar mass is 335.40 g/mol.

What is Neotriangularine used for?

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

Is Neotriangularine hazardous?

No GHS hazard classification for Neotriangularine 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 Neotriangularine?

Neotriangularine 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.

Where can I buy Neotriangularine?

Post a free request on CompoundList and suppliers of Neotriangularine will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Neotriangularine?

Suppliers quote Neotriangularine on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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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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