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Heterocyclic building blocks

Isotheoline

CAS 79979-14-9Formula C38H42N2O8Molar mass 654.76 g/mol
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Isotheoline chemical structure, C38H42N2O8, CAS 79979-14-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
79979-14-9
Formula
C38H42N2O8
Molar mass
654.76 g/mol
HS code
293399
Category
Heterocyclic building blocks

What is Isotheoline?

Plain description, key identifiers and synonyms

Isotheoline is a chemical substance with the molecular formula C38H42N2O8 and a molar mass of 654.76 g/mol. Its CAS registry number is 79979-14-9. The IUPAC name is (6aS)-2,9-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol, (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6aS)-2,9-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol, (6aS)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,9-diol
CAS number
79979-14-9 CAS number cross-checked
Molecular formula
C38H42N2O8
InChIKey
ZFROIVUOEQLLBT-CHNGVTQJSA-N
InChI
InChI=1S/2C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18;1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h2*7-9,13,21-22H,4-6H2,1-3H3/t2*13-/m00/s1
Canonical SMILES
COc1cc2c(cc1O)-c1c(O)c(OC)cc3c1C(C2)N(C)CC3.COc1cc2c(cc1O)CC1c3c(cc(OC)c(O)c3-2)CCN1C
Isomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)O)OC.CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC)O)OC

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
654.76 g/molcalc.
Exact mass
654.2941 Dacalc.
LogP (octanol/water)
5.73calc.
Topological polar surface area
124.3 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
4calc.
Heavy atoms
48calc.
Rings
8calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.37calc.
Formal charge
0calc.
Stereocentres
2calc.
Components
2calc.
Lipinski rule of five
Fails (2 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)CC1NCCc3cccc-2c31

c1ccc2c(c1)CC1NCCc3cccc-2c31

4 rings, 17 atoms.

289 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.

Isotheoline suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

No supplier listings yet

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Isotheoline price

Indicative price range per kg from live supplier offers

No published prices right now

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

Frequently asked questions

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

What is Isotheoline?

Isotheoline is a chemical substance with the molecular formula C38H42N2O8 and a molar mass of 654.76 g/mol. Its CAS registry number is 79979-14-9.

What is the CAS number of Isotheoline?

The CAS registry number of Isotheoline is 79979-14-9.

What is the molecular formula and weight of Isotheoline?

The molecular formula of Isotheoline is C38H42N2O8 and its molar mass is 654.76 g/mol.

What is Isotheoline used for?

Known uses and roles of Isotheoline include building blocks in research and laboratory.

Is Isotheoline hazardous?

No GHS hazard classification for Isotheoline 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 Isotheoline?

Isotheoline 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 Isotheoline?

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

What is the price of Isotheoline?

Suppliers quote Isotheoline 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 Isotheoline

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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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