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Heterocyclic building blocks

Bufothionine

Also known as 5,5-Dimethyl-1,3,4,5-tetrahydropyrrolo[4,3,2-de]quinolin-5-ium-6-yl sulfate

CAS 475-39-8Formula C12H14N2O4SMolar mass 282.32 g/mol
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Bufothionine chemical structure, C12H14N2O4S, CAS 475-39-8
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
475-39-8
Formula
C12H14N2O4S
Molar mass
282.32 g/mol
HS code
293399
Category
Heterocyclic building blocks

What is Bufothionine?

Plain description, key identifiers and synonyms

Bufothionine is a chemical substance with the molecular formula C12H14N2O4S and a molar mass of 282.32 g/mol. Its CAS registry number is 475-39-8. The IUPAC name is (7,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-yl) sulfate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(7,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-yl) sulfate
CAS number
475-39-8
Molecular formula
C12H14N2O4S
InChIKey
VANPWLVSXXJWMF-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2O4S/c1-14(2)6-5-8-7-13-9-3-4-10(12(14)11(8)9)18-19(15,16)17/h3-4,7,13H,5-6H2,1-2H3
SMILES (canonical and isomeric)
C[N+]1(CCC2=CNC3=C2C1=C(C=C3)OS(=O)(=O)[O-])C

Synonyms

  • 5,5-Dimethyl-1,3,4,5-tetrahydropyrrolo[4,3,2-de]quinolin-5-ium-6-yl sulfate

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
282.32 g/molcalc.
Exact mass
282.0674 Dacalc.
LogP (octanol/water)
1.13calc.
Topological polar surface area
82.22 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
2calc.
Heavy atoms
19calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.33calc.
Formal charge
0calc.
Stereocentres
0calc.
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, c1cc2c3c(c[nH]c3c1)CCN2

c1cc2c3c(c[nH]c3c1)CCN2

3 rings, 12 atoms.

2 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.

Bufothionine suppliers

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Bufothionine price

Indicative price range per kg from live supplier offers

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Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

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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 Bufothionine 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 Bufothionine is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Bufothionine?

Bufothionine is a chemical substance with the molecular formula C12H14N2O4S and a molar mass of 282.32 g/mol. Its CAS registry number is 475-39-8. The IUPAC name is (7,7-dimethyl-2-aza-7-azoniatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-9-yl) sulfate.

What is the CAS number of Bufothionine?

The CAS registry number of Bufothionine is 475-39-8.

What is the molecular formula and weight of Bufothionine?

The molecular formula of Bufothionine is C12H14N2O4S and its molar mass is 282.32 g/mol.

What is Bufothionine used for?

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

Is Bufothionine hazardous?

No GHS hazard classification for Bufothionine 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 Bufothionine?

Bufothionine 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 Bufothionine?

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

What is the price of Bufothionine?

Suppliers quote Bufothionine 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 Bufothionine

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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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