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(5-(benzo[d][1,3]dioxol-5-yl)isoxazol-3-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone , CAS No.850781-41-8

(5-(benzo[d][1,3]dioxol-5-yl)isoxazol-3-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone , CAS No.850781-41-8

Name: (5-(benzo[d][1,3]dioxol-5-yl)isoxazol-3-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone , CAS No.850781-41-8
Brand: Aladdin Scientific
SKU: B929179
Availability: InStock

CAS: 850781-41-8 Cat. No.: B929179 Molecular Weight: 348.400

COA

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(5-(benzo[d][1,3]dioxol-5-yl)isoxazol-3-yl)(3,4-dihydroisoquinolin-2(1H)-yl)methanone - CAS No(850781-41-8) by Aladdin Scientific

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AVAILABLE TO ORDER

Storage

Room temperature

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Storage

Room temperature

Names and Identifiers

Canonical Smiles	C1CN(CC2=CC=CC=C21)C(=O)C3=NOC(=C3)C4=CC5=C(C=C4)OCO5
IUPAC Name	[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
InChIKey	DXXRVDOQOVLXEK-UHFFFAOYSA-N
INCHI	1S/C20H16N2O4/c23-20(22-8-7-13-3-1-2-4-15(13)11-22)16-10-18(26-21-16)14-5-6-17-19(9-14)25-12-24-17/h1-6,9-10H,7-8,11-12H2
Molecular Weight	348.400

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Tetrahydroisoquinolines

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Tetrahydroisoquinolines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Tetrahydroisoquinolines
Alternative Parents	Benzodioxoles 2-heteroaryl carboxamides Benzenoids Tertiary carboxylic acid amides Isoxazoles Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Tetrahydroisoquinoline - Benzodioxole - 2-heteroaryl carboxamide - Benzenoid - Azole - Isoxazole - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxamide group - Acetal - Carboxylic acid derivative - Oxacycle - Azacycle - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	348.400 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	348.111 Da
Monoisotopic Mass	348.111 Da
Topological Polar Surface Area	64.800 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	530.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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