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Screening compounds

Orb1300601

Formula C20H29ClN2O4Molar mass 396.92 g/molEC 612-097-2
GHS signal word: Danger. Pictograms: Harmful or irritant, Serious health hazard
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Orb1300601 chemical structure, C20H29ClN2O4
2D chemical structure

Key facts

What buyers check first

All properties
Formula
C20H29ClN2O4
Molar mass
396.92 g/mol
EC number
612-097-2
HS code
293349
Category
Screening compounds

What is Orb1300601?

Plain description, key identifiers and synonyms

Orb1300601 is a chemical substance with the molecular formula C20H29ClN2O4 and a molar mass of 396.92 g/mol. The IUPAC name is (R)-[(4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol, dihydrate, hydrochloride.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(R)-[(4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol, dihydrate, hydrochloride
EC number
612-097-2
Molecular formula
C20H29ClN2O4
InChIKey
MPQKYZPYCSTMEI-CVBAUVRYSA-N
InChI
InChI=1S/C20H24N2O2.ClH.2H2O/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H;2*1H2/t13-,14+,19?,20+;;;/m0.../s1
Canonical SMILES
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.Cl.O.O
Isomeric SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H](C3C[C@H]4CCN3C[C@@H]4C=C)O.O.O.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
396.92 g/molcalc.
Exact mass
396.1816 Dacalc.
LogP (octanol/water)
1.95calc.
Topological polar surface area
108.6 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
4calc.
Heavy atoms
27calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.45calc.
Formal charge
0calc.
Stereocentres
5calc.
Components
4calc.
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(CC3CC4CCN3CC4)ccnc2c1

c1ccc2c(CC3CC4CCN3CC4)ccnc2c1

5 rings, 19 atoms.

518 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS07: Harmful or irritant
Harmful or irritant
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H302Harmful if swallowed.
  • H317May cause an allergic skin reaction.
  • H332Harmful if inhaled.
  • H334May cause allergy or asthma symptoms or breathing difficulties if inhaled.
Precautionary statements (20)
  • P233Keep container tightly closed.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P270Do not eat, drink or smoke when using this product.
  • P271Use only outdoors or in a well-ventilated area.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P301 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P317Get medical help.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P333 + P317If skin irritation or rash occurs: Get medical help.
  • P342 + P316If experiencing respiratory symptoms: Get emergency medical help immediately.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403Store in a well-ventilated place.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

Orb1300601 suppliers

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Orb1300601 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 Orb1300601 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 Orb1300601 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1300601, based on the data on this page

What is Orb1300601?

Orb1300601 is a chemical substance with the molecular formula C20H29ClN2O4 and a molar mass of 396.92 g/mol. The IUPAC name is (R)-[(4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol, dihydrate, hydrochloride.

What is the molecular formula and weight of Orb1300601?

The molecular formula of Orb1300601 is C20H29ClN2O4 and its molar mass is 396.92 g/mol.

What is Orb1300601 used for?

Known uses and roles of Orb1300601 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb1300601 hazardous?

Orb1300601 carries the GHS signal word "Danger". Main hazards: harmful if swallowed, may cause an allergic skin reaction, harmful if inhaled. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Orb1300601?

Orb1300601 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 Orb1300601?

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What is the price of Orb1300601?

Suppliers quote Orb1300601 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

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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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