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Screening compounds

Orb3028455

CAS 3070072-52-2Formula C17H17F3N2O5Molar mass 386.33 g/mol
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Orb3028455 chemical structure, C17H17F3N2O5, CAS 3070072-52-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
3070072-52-2
Formula
C17H17F3N2O5
Molar mass
386.33 g/mol
HS code
293339
Category
Screening compounds

What is Orb3028455?

Plain description, key identifiers and synonyms

Orb3028455 is a chemical substance with the molecular formula C17H17F3N2O5 and a molar mass of 386.33 g/mol. Its CAS registry number is 3070072-52-2. The IUPAC name is (3R,4R)-3-[3-(prop-2-ynoylamino)phenyl]piperidine-4-carboxylic acid, 2,2,2-trifluoroacetic acid.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(3R,4R)-3-[3-(prop-2-ynoylamino)phenyl]piperidine-4-carboxylic acid, 2,2,2-trifluoroacetic acid
CAS number
3070072-52-2
Molecular formula
C17H17F3N2O5
InChIKey
LGBIHVDMIAVRIK-KZCZEQIWSA-N
InChI
InChI=1S/C15H16N2O3.C2HF3O2/c1-2-14(18)17-11-5-3-4-10(8-11)13-9-16-7-6-12(13)15(19)20;3-2(4,5)1(6)7/h1,3-5,8,12-13,16H,6-7,9H2,(H,17,18)(H,19,20);(H,6,7)/t12-,13+;/m1./s1
Canonical SMILES
C#CC(=O)Nc1cccc(C2CNCCC2C(=O)O)c1.O=C(O)C(F)(F)F
Isomeric SMILES
C#CC(=O)NC1=CC=CC(=C1)[C@@H]2CNCC[C@H]2C(=O)O.C(=O)(C(F)(F)F)O

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
386.33 g/molcalc.
Exact mass
386.109 Dacalc.
LogP (octanol/water)
1.67calc.
Topological polar surface area
115.7 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
3calc.
Heavy atoms
27calc.
Rings
2calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.35calc.
Formal charge
0calc.
Stereocentres
2calc.
Components
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, c1ccc(C2CCCNC2)cc1

c1ccc(C2CCCNC2)cc1

2 rings, 12 atoms, the 3-Phenylpiperidine ring system.

1,685 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.

Orb3028455 suppliers

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Orb3028455 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 Orb3028455 is traded under.

HS 2933.39Indicative HS code

Heterocyclic compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure…

World exports in 2024
$9.16B
−17.9% vs 2023, imports $10.6B
2019 to 2024
Top exporters
  1. China21.5%
  2. India * partner reported12.3%
  3. Ireland11.6%
Top importers
  1. Germany14.2%
  2. United States12.8%
  3. Brazil10.1%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb3028455 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb3028455, based on the data on this page

What is Orb3028455?

Orb3028455 is a chemical substance with the molecular formula C17H17F3N2O5 and a molar mass of 386.33 g/mol. Its CAS registry number is 3070072-52-2. The IUPAC name is (3R,4R)-3-[3-(prop-2-ynoylamino)phenyl]piperidine-4-carboxylic acid, 2,2,2-trifluoroacetic acid.

What is the CAS number of Orb3028455?

The CAS registry number of Orb3028455 is 3070072-52-2.

What is the molecular formula and weight of Orb3028455?

The molecular formula of Orb3028455 is C17H17F3N2O5 and its molar mass is 386.33 g/mol.

What is Orb3028455 used for?

Known uses and roles of Orb3028455 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb3028455 hazardous?

No GHS hazard classification for Orb3028455 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 Orb3028455?

Orb3028455 is usually classified under HS code 293339 (Compounds containing an unfused pyridine ring (whether or not hydrogenated) in the…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb3028455?

Post a free request on CompoundList and suppliers of Orb3028455 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb3028455?

Suppliers quote Orb3028455 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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