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Screening compounds

Cassythic acid

Also known as Cassythate, (12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14(19),15,17-hexaene-18-carboxylic acid, (12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene-18-carboxylic acid

CAS 1004981-48-9Formula C20H19NO6Molar mass 369.37 g/mol
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Cassythic acid chemical structure, C20H19NO6, CAS 1004981-48-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1004981-48-9
Formula
C20H19NO6
Molar mass
369.37 g/mol
HS code
293499
Category
Screening compounds

What is Cassythic acid?

Plain description, key identifiers and synonyms

Cassythic acid has been reported in Cassytha filiformis.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene-18-carboxylic acid
CAS number
1004981-48-9
Molecular formula
C20H19NO6
InChIKey
NUPZSCVEOLWYJE-NSHDSACASA-N
InChI
InChI=1S/C20H19NO6/c1-24-12-4-3-9-7-11-14-10(5-6-21-11)17(25-2)19-18(26-8-27-19)16(14)13(9)15(12)20(22)23/h3-4,11,21H,5-8H2,1-2H3,(H,22,23)/t11-/m0/s1
Canonical SMILES
COc1ccc2c(c1C(=O)O)-c1c3c(c(OC)c4c1C(C2)NCC4)OCO3
Isomeric SMILES
COC1=C(C2=C(C[C@H]3C4=C(CCN3)C(=C5C(=C42)OCO5)OC)C=C1)C(=O)O

Synonyms

  • Cassythate
  • (12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo(10.7.1.02,6.08,20.014,19)icosa-1,6,8(20),14(19),15,17-hexaene-18-carboxylic acid
  • (12S)-7,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene-18-carboxylic acid

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
369.37 g/molcalc.
Exact mass
369.1212 Dacalc.
LogP (octanol/water)
2.54calc.
Topological polar surface area
86.25 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
6calc.
Rotatable bonds
3calc.
Heavy atoms
27calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.35calc.
Formal charge
0calc.
Stereocentres
1calc.
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)CC1NCCc3cc4c(c-2c31)OCO4

c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

5 rings, 20 atoms.

96 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.

Cassythic acid suppliers

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

Frequently asked questions

Quick answers about Cassythic acid, based on the data on this page

What is Cassythic acid?

Cassythic acid has been reported in Cassytha filiformis.

What is the CAS number of Cassythic acid?

The CAS registry number of Cassythic acid is 1004981-48-9.

What is the molecular formula and weight of Cassythic acid?

The molecular formula of Cassythic acid is C20H19NO6 and its molar mass is 369.37 g/mol.

What is Cassythic acid used for?

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

Is Cassythic acid hazardous?

No GHS hazard classification for Cassythic acid 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 Cassythic acid?

Cassythic acid 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 Cassythic acid?

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

What is the price of Cassythic acid?

Suppliers quote Cassythic acid 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 Cassythic acid

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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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