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Heterocyclic compounds

Dimetane expectorant

CAS 8055-53-6Formula C66H89BrCl2N5O18PMolar mass 1,422.24 g/mol
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Dimetane expectorant chemical structure, C66H89BrCl2N5O18P, CAS 8055-53-6
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
8055-53-6
Formula
C66H89BrCl2N5O18P
Molar mass
1,422.24 g/mol
HS code
293499
Category
Heterocyclic compounds

What is Dimetane expectorant?

Plain description, key identifiers and synonyms

Dimetane expectorant is a chemical substance with the molecular formula C66H89BrCl2N5O18P and a molar mass of 1,422.24 g/mol. Its CAS registry number is 8055-53-6. The IUPAC name is (4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol, (1S,2R)-2-amino-1-phenylpropan-1-ol, 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine, (Z)-but-2-enedioic acid, 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol, 3-(2-methoxyphenoxy)propane-1,2-diol, phosphoric acid, dihydrochloride.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol, (1S,2R)-2-amino-1-phenylpropan-1-ol, 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine, (Z)-but-2-enedioic acid, 3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol, 3-(2-methoxyphenoxy)propane-1,2-diol, phosphoric acid, dihydrochloride
CAS number
8055-53-6
Molecular formula
C66H89BrCl2N5O18P
InChIKey
VAKHANUCWKQZFF-VIUIEXMASA-N
InChI
InChI=1S/C18H21NO3.C16H19BrN2.C10H14O4.C9H13NO2.C9H13NO.C4H4O4.2ClH.H3O4P/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19;1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-13-9-4-2-3-5-10(9)14-7-8(12)6-11;1-10-6-9(12)7-3-2-4-8(11)5-7;1-7(10)9(11)8-5-3-2-4-6-8;5-3(6)1-2-4(7)8;;;1-5(2,3)4/h3-6,11-13,17,20H,7-9H2,1-2H3;3-9,11,15H,10,12H2,1-2H3;2-5,8,11-12H,6-7H2,1H3;2-5,9-12H,6H2,1H3;2-7,9,11H,10H2,1H3;1-2H,(H,5,6)(H,7,8);2*1H;(H3,1,2,3,4)/b;;;;;2-1-;;;/t11-,12+,13-,17-,18-;;;9-;7-,9-;;;;/m0..01..../s1
Canonical SMILES
CC(N)C(O)c1ccccc1.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CNCC(O)c1cccc(O)c1.COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341.COc1ccccc1OCC(O)CO.Cl.Cl.O=C(O)C=CC(=O)O.O=P(O)(O)O
Isomeric SMILES
C[C@H]([C@H](C1=CC=CC=C1)O)N.CNC[C@@H](C1=CC(=CC=C1)O)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2.COC1=CC=CC=C1OCC(CO)O.C(=C\C(=O)O)\C(=O)O.OP(=O)(O)O.Cl.Cl

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
1,422.24 g/molcalc.
Exact mass
1,419.4501 Dacalc.
LogP (octanol/water)
7.2calc.
Topological polar surface area
368.1 Ųcalc.
Hydrogen bond donors
13calc.
Hydrogen bond acceptors
18calc.
Rotatable bonds
18calc.
Heavy atoms
93calc.
Rings
10calc.
Aromatic rings
6calc.
Fraction sp3 carbons
0.38calc.
Formal charge
0calc.
Stereocentres
10calc.
Components
9calc.
Lipinski rule of five
Fails (4 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=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5

C1=CC2C3Cc4cccc5c4C2(CCN3)C(C1)O5

5 rings, 18 atoms.

246 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.

Dimetane expectorant suppliers

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Dimetane expectorant 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

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 Dimetane expectorant is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

Quick answers about Dimetane expectorant, based on the data on this page

What is Dimetane expectorant?

Dimetane expectorant is a chemical substance with the molecular formula C66H89BrCl2N5O18P and a molar mass of 1,422.24 g/mol. Its CAS registry number is 8055-53-6.

What is the CAS number of Dimetane expectorant?

The CAS registry number of Dimetane expectorant is 8055-53-6.

What is the molecular formula and weight of Dimetane expectorant?

The molecular formula of Dimetane expectorant is C66H89BrCl2N5O18P and its molar mass is 1,422.24 g/mol.

Is Dimetane expectorant hazardous?

No GHS hazard classification for Dimetane expectorant 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 Dimetane expectorant?

Dimetane expectorant is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Dimetane expectorant?

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What is the price of Dimetane expectorant?

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Guides for buyers

Practical guides that help when you source, ship or handle Dimetane expectorant

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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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