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Screening compounds

Lebecel

Also known as Ddb-S, (4,4'-Bi-1,3-benzodioxole)-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, 5-(2-(methylamino)ethyl) ester, hydrochloride (1:1), 7-Methoxy-4-(7-methoxy-5-(2-(methylamino)ethoxycarbonyl)-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylic acid hydrochloride

CAS 213456-57-6Formula C21H22ClNO10Molar mass 483.86 g/mol
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Lebecel chemical structure, C21H22ClNO10, CAS 213456-57-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
213456-57-6
Formula
C21H22ClNO10
Molar mass
483.86 g/mol
HS code
293299
Category
Screening compounds

What is Lebecel?

Plain description, key identifiers and synonyms

Lebecel is a chemical substance with the molecular formula C21H22ClNO10 and a molar mass of 483.86 g/mol. Its CAS registry number is 213456-57-6. The IUPAC name is 7-methoxy-4-[7-methoxy-5-[2-(methylamino)ethoxycarbonyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylic acid, hydrochloride.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
7-methoxy-4-[7-methoxy-5-[2-(methylamino)ethoxycarbonyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylic acid, hydrochloride
CAS number
213456-57-6
Molecular formula
C21H22ClNO10
UNII
W78TF69GWA
InChIKey
KEMVQKXYOFPCCU-UHFFFAOYSA-N
InChI
InChI=1S/C21H21NO10.ClH/c1-22-4-5-28-21(25)11-7-13(27-3)17-19(32-9-30-17)15(11)14-10(20(23)24)6-12(26-2)16-18(14)31-8-29-16;/h6-7,22H,4-5,8-9H2,1-3H3,(H,23,24);1H
SMILES (canonical and isomeric)
CNCCOC(=O)C1=CC(=C2C(=C1C3=C4C(=C(C=C3C(=O)O)OC)OCO4)OCO2)OC.Cl

Synonyms

  • Ddb-S
  • (4,4'-Bi-1,3-benzodioxole)-5,5'-dicarboxylic acid, 7,7'-dimethoxy-, 5-(2-(methylamino)ethyl) ester, hydrochloride (1:1)
  • 7-Methoxy-4-(7-methoxy-5-(2-(methylamino)ethoxycarbonyl)-1,3-benzodioxol-4-yl)-1,3-benzodioxole-5-carboxylic acid hydrochloride

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
483.86 g/molcalc.
Exact mass
483.0932 Dacalc.
LogP (octanol/water)
2.32calc.
Topological polar surface area
131 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
8calc.
Heavy atoms
33calc.
Rings
4calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.33calc.
Formal charge
0calc.
Stereocentres
0calc.
Components
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, c1cc2c(c(-c3cccc4c3OCO4)c1)OCO2

c1cc2c(c(-c3cccc4c3OCO4)c1)OCO2

4 rings, 18 atoms, the 2H,2'H-4,4'-Bi-1,3-benzodioxole ring system.

12 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.

Lebecel suppliers

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Lebecel 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 Lebecel is traded under.

HS 2932.99Indicative HS code

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

World exports in 2024
$3.81B
+10.3% vs 2023, imports $7.05B
2019 to 2024
Top exporters
  1. China28.9%
  2. Switzerland * partner reported12.7%
  3. Germany7.8%
Top importers
  1. United States49.7%
  2. China11.9%
  3. India * partner reported3.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Lebecel?

Lebecel is a chemical substance with the molecular formula C21H22ClNO10 and a molar mass of 483.86 g/mol. Its CAS registry number is 213456-57-6. The IUPAC name is 7-methoxy-4-[7-methoxy-5-[2-(methylamino)ethoxycarbonyl]-1,3-benzodioxol-4-yl]-1,3-benzodioxole-5-carboxylic acid, hydrochloride.

What is the CAS number of Lebecel?

The CAS registry number of Lebecel is 213456-57-6.

What is the molecular formula and weight of Lebecel?

The molecular formula of Lebecel is C21H22ClNO10 and its molar mass is 483.86 g/mol.

What is Lebecel used for?

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

Is Lebecel hazardous?

No GHS hazard classification for Lebecel 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 Lebecel?

Lebecel is usually classified under HS code 293299 (Heterocyclic compounds with oxygen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Lebecel?

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What is the price of Lebecel?

Suppliers quote Lebecel 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

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

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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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