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Screening compounds

Orb1739053

Also known as (1R,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one, 2-Azabicyclo[3.3.1]nonan-7-one, 5-(3-hydroxyphenyl)-2-methyl-8-(phenylmethylene)-, (1R,5R,8E)-, hydrochloride

CAS 157752-20-0Formula C22H23NO2Molar mass 333.43 g/mol
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Orb1739053 chemical structure, C22H23NO2, CAS 157752-20-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
157752-20-0
Formula
C22H23NO2
Molar mass
333.43 g/mol
HS code
293349
Category
Screening compounds

What is Orb1739053?

Plain description, key identifiers and synonyms

Orb1739053 is a chemical substance with the molecular formula C22H23NO2 and a molar mass of 333.43 g/mol. Its CAS registry number is 157752-20-0. The IUPAC name is (1R,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CAS number
157752-20-0
Molecular formula
C22H23NO2
InChIKey
YVMTWTZIAIUURI-VQSNLYSRSA-N
InChI
InChI=1S/C22H23NO2/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16/h2-9,12-13,20,24H,10-11,14-15H2,1H3/b19-12+/t20-,22-/m1/s1
Canonical SMILES
CN1CCC2(c3cccc(O)c3)CC(=O)C(=Cc3ccccc3)C1C2
Isomeric SMILES
CN1CC[C@]2(C[C@@H]1/C(=C\C3=CC=CC=C3)/C(=O)C2)C4=CC(=CC=C4)O

Synonyms

  • (1R,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
  • 2-Azabicyclo[3.3.1]nonan-7-one, 5-(3-hydroxyphenyl)-2-methyl-8-(phenylmethylene)-, (1R,5R,8E)-, hydrochloride

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
333.43 g/molcalc.
Exact mass
333.1729 Dacalc.
LogP (octanol/water)
3.78calc.
Topological polar surface area
40.54 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
2calc.
Heavy atoms
25calc.
Rings
4calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.32calc.
Formal charge
0calc.
Stereocentres
2calc.
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, O=C1CC2(c3ccccc3)CCNC(C2)C1=Cc1ccccc1

O=C1CC2(c3ccccc3)CCNC(C2)C1=Cc1ccccc1

4 rings, 23 atoms.

3 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.

Orb1739053 suppliers

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Orb1739053 price

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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 Orb1739053 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 Orb1739053 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1739053, based on the data on this page

What is Orb1739053?

Orb1739053 is a chemical substance with the molecular formula C22H23NO2 and a molar mass of 333.43 g/mol. Its CAS registry number is 157752-20-0. The IUPAC name is (1R,5R,8E)-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one.

What is the CAS number of Orb1739053?

The CAS registry number of Orb1739053 is 157752-20-0.

What is the molecular formula and weight of Orb1739053?

The molecular formula of Orb1739053 is C22H23NO2 and its molar mass is 333.43 g/mol.

What is Orb1739053 used for?

Known uses and roles of Orb1739053 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb1739053 hazardous?

No GHS hazard classification for Orb1739053 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 Orb1739053?

Orb1739053 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 Orb1739053?

Post a free request on CompoundList and suppliers of Orb1739053 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb1739053?

Suppliers quote Orb1739053 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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