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Heterocyclic compounds

Orb2945185

Also known as 3-Ethyl 5-methyl (S)-2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate hydrate(2:2:5)

CAS 884648-62-8Formula C52H72Cl2N4O21S2Molar mass 1,224.20 g/mol
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Orb2945185 chemical structure, C52H72Cl2N4O21S2, CAS 884648-62-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
884648-62-8
Formula
C52H72Cl2N4O21S2
Molar mass
1,224.20 g/mol
HS code
293339
Category
Heterocyclic compounds

What is Orb2945185?

Plain description, key identifiers and synonyms

Orb2945185 is a chemical substance with the molecular formula C52H72Cl2N4O21S2 and a molar mass of 1,224.20 g/mol. Its CAS registry number is 884648-62-8. The IUPAC name is benzenesulfonic acid, bis(3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate), pentahydrate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
benzenesulfonic acid, bis(3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate), pentahydrate
CAS number
884648-62-8
Molecular formula
C52H72Cl2N4O21S2
InChIKey
SJNWCGFQIDTSFC-VDXXAELXSA-N
InChI
InChI=1S/2C20H25ClN2O5.2C6H6O3S.5H2O/c2*1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;2*7-10(8,9)6-4-2-1-3-5-6;;;;;/h2*5-8,17,23H,4,9-11,22H2,1-3H3;2*1-5H,(H,7,8,9);5*1H2/t2*17-;;;;;;;/m00......./s1
Canonical SMILES
CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl.O.O.O.O.O.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
Isomeric SMILES
CCOC(=O)C1=C(NC(=C([C@@H]1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.CCOC(=O)C1=C(NC(=C([C@@H]1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)S(=O)(=O)O.O.O.O.O.O

Synonyms

  • 3-Ethyl 5-methyl (S)-2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate benzenesulfonate hydrate(2:2:5)

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
1,224.20 g/molcalc.
Exact mass
1,222.3508 Dacalc.
LogP (octanol/water)
2.28calc.
Topological polar surface area
466 Ųcalc.
Hydrogen bond donors
6calc.
Hydrogen bond acceptors
18calc.
Rotatable bonds
18calc.
Heavy atoms
81calc.
Rings
6calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.31calc.
Formal charge
0calc.
Stereocentres
2calc.
Components
9calc.
Lipinski rule of five
Fails (3 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=CC(c2ccccc2)C=CN1

C1=CC(c2ccccc2)C=CN1

2 rings, 12 atoms.

669 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.

Orb2945185 suppliers

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Orb2945185 price

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Uses and applications

What the substance is used for, by industry and function

Applications are not documented for this substance yet. Suppliers often describe uses on their product pages, linked in the suppliers list above.

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 Orb2945185 is traded under.

HS 2933.39Indicative HS code

Heterocyclic compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure…

World exports in 2024
$9.16B
−17.9% vs 2023, imports $10.6B
2019 to 2024
Top exporters
  1. China21.5%
  2. India * partner reported12.3%
  3. Ireland11.6%
Top importers
  1. Germany14.2%
  2. United States12.8%
  3. Brazil10.1%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb2945185 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb2945185, based on the data on this page

What is Orb2945185?

Orb2945185 is a chemical substance with the molecular formula C52H72Cl2N4O21S2 and a molar mass of 1,224.20 g/mol. Its CAS registry number is 884648-62-8.

What is the CAS number of Orb2945185?

The CAS registry number of Orb2945185 is 884648-62-8.

What is the molecular formula and weight of Orb2945185?

The molecular formula of Orb2945185 is C52H72Cl2N4O21S2 and its molar mass is 1,224.20 g/mol.

Is Orb2945185 hazardous?

No GHS hazard classification for Orb2945185 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 Orb2945185?

Orb2945185 is usually classified under HS code 293339 (Compounds containing an unfused pyridine ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb2945185?

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What is the price of Orb2945185?

Suppliers quote Orb2945185 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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