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Screening compounds

Chitraline

CAS 77754-91-7Formula C36H38N2O6Molar mass 594.71 g/mol
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Chitraline chemical structure, C36H38N2O6, CAS 77754-91-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
77754-91-7
Formula
C36H38N2O6
Molar mass
594.71 g/mol
HS code
293349
Category
Screening compounds

What is Chitraline?

Plain description, key identifiers and synonyms

4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-9-(4-(((1S)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)- has been reported in Berberis orthobotrys, Berberis lycium, and Berberis ilicifolia.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6aR)-9-[4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
CAS number
77754-91-7 CAS number cross-checked
Molecular formula
C36H38N2O6
InChIKey
BOIKIQGXBLVZFH-WUFINQPMSA-N
InChI
InChI=1S/C36H38N2O6/c1-37-11-9-21-15-31(42-3)29(39)18-25(21)27(37)13-20-5-7-24(8-6-20)44-32-17-23-14-28-34-22(10-12-38(28)2)16-33(43-4)36(41)35(34)26(23)19-30(32)40/h5-8,15-19,27-28,39-41H,9-14H2,1-4H3/t27-,28+/m0/s1
Canonical SMILES
COc1cc2c(cc1O)C(Cc1ccc(Oc3cc4c(cc3O)-c3c(O)c(OC)cc5c3C(C4)N(C)CC5)cc1)N(C)CC2
Isomeric SMILES
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC(=C(C=C43)O)OC5=CC=C(C=C5)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)O)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
594.71 g/molcalc.
Exact mass
594.273 Dacalc.
LogP (octanol/water)
6.14calc.
Topological polar surface area
94.86 Ųcalc.
Hydrogen bond donors
3calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
6calc.
Heavy atoms
44calc.
Rings
7calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.33calc.
Formal charge
0calc.
Stereocentres
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)CCNC2Cc1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1

c1ccc2c(c1)CCNC2Cc1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)cc1

7 rings, 35 atoms.

4 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.

Chitraline suppliers

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Chitraline 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 Chitraline is traded under.

HS 2933.49Indicative HS code

Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…

World exports in 2024
$939M
−14.6% vs 2023, imports $1.48B
2019 to 2024
Top exporters
  1. China30.1%
  2. India * partner reported16.7%
  3. Switzerland * partner reported14.1%
Top importers
  1. United Kingdom19.2%
  2. Germany16.0%
  3. Romania8.3%

* Partner reported figures, a lower bound.

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

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

Frequently asked questions

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

What is Chitraline?

4H-Dibenzo(de,g)quinoline-1,10-diol, 5,6,6a,7-tetrahydro-2-methoxy-6-methyl-9-(4-(((1S)-1,2,3,4-tetrahydro-7-hydroxy-6-methoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (6aR)- has been reported in Berberis orthobotrys, Berberis lycium, and Berberis ilicifolia.

What is the CAS number of Chitraline?

The CAS registry number of Chitraline is 77754-91-7.

What is the molecular formula and weight of Chitraline?

The molecular formula of Chitraline is C36H38N2O6 and its molar mass is 594.71 g/mol.

What is Chitraline used for?

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

Is Chitraline hazardous?

No GHS hazard classification for Chitraline 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 Chitraline?

Chitraline is usually classified under HS code 293349 (Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Chitraline?

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

What is the price of Chitraline?

Suppliers quote Chitraline 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 Chitraline

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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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