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Screening compounds

Isoemetine

Also known as Emetan, 6',7',10,11-tetramethoxy-, (1'beta)-

CAS 522-99-6Formula C29H40N2O4Molar mass 480.65 g/mol
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Isoemetine chemical structure, C29H40N2O4, CAS 522-99-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
522-99-6
Formula
C29H40N2O4
Molar mass
480.65 g/mol
HS code
293349
Category
Screening compounds

What is Isoemetine?

Plain description, key identifiers and synonyms

Isoemetine is a chemical substance with the molecular formula C29H40N2O4 and a molar mass of 480.65 g/mol. Its CAS registry number is 522-99-6. The IUPAC name is (2S,3R,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2S,3R,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CAS number
522-99-6
Molecular formula
C29H40N2O4
InChIKey
AUVVAXYIELKVAI-YMLRZMTOSA-N
InChI
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24-,25-/m0/s1
Canonical SMILES
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
Isomeric SMILES
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC

Synonyms

  • Emetan, 6',7',10,11-tetramethoxy-, (1'beta)-

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
480.65 g/molcalc.
Exact mass
480.2988 Dacalc.
LogP (octanol/water)
4.94calc.
Topological polar surface area
52.19 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
7calc.
Heavy atoms
35calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.59calc.
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, c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1

c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1

5 rings, 25 atoms.

47 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.

Isoemetine suppliers

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Isoemetine price

Indicative price range per kg from live supplier offers

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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 Isoemetine is traded under.

HS 2933.49Indicative HS code

Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…

World exports in 2024
$939M
−14.6% vs 2023, imports $1.48B
2019 to 2024
Top exporters
  1. China30.1%
  2. India * partner reported16.7%
  3. Switzerland * partner reported14.1%
Top importers
  1. United Kingdom19.2%
  2. Germany16.0%
  3. Romania8.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Isoemetine?

Isoemetine is a chemical substance with the molecular formula C29H40N2O4 and a molar mass of 480.65 g/mol. Its CAS registry number is 522-99-6. The IUPAC name is (2S,3R,11bS)-2-[[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

What is the CAS number of Isoemetine?

The CAS registry number of Isoemetine is 522-99-6.

What is the molecular formula and weight of Isoemetine?

The molecular formula of Isoemetine is C29H40N2O4 and its molar mass is 480.65 g/mol.

What is Isoemetine used for?

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

Is Isoemetine hazardous?

No GHS hazard classification for Isoemetine 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 Isoemetine?

Isoemetine is usually classified under HS code 293349 (Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Isoemetine?

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

What is the price of Isoemetine?

Suppliers quote Isoemetine 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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