Name: 3-Benzyl-4-hydroxy-naphthalene-1,2-dione , CAS No.15451-41-9
Brand: Aladdin Scientific
SKU: B668204
Availability: InStock

3-Benzyl-4-hydroxy-naphthalene-1,2-dione , CAS No.15451-41-9

CAS: 15451-41-9 Cat. No.: B668204 Molecular Weight: 264.27 EC Number: 115-176-5 PubChem CID: 263529

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3-Benzyl-4-hydroxy-naphthalene-1,2-dione - CAS No(15451-41-9) by Aladdin Scientific

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AVAILABLE TO ORDER

Synonyms

Storage

Room temperature

Specifications Product Properties Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Associated Targets(non-human) Mechanisms of Action 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.

🌡

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.

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Literature proof

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

Specifications

Synonyms

Storage

Room temperature

Product Properties

ALogP	2.8

Names and Identifiers

Canonical Smiles	C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
IUPAC Name	3-benzyl-4-hydroxynaphthalene-1,2-dione
InChIKey	KFSLLTMYOUXBKS-UHFFFAOYSA-N
INCHI	1S/C17H12O3/c18-15-12-8-4-5-9-13(12)16(19)17(20)14(15)10-11-6-2-1-3-7-11/h1-9,18H,10H2
Isomeric SMILES	C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
PubChem CID	263529
Molecular Weight	264.27

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 Benzenoids
  - Class Naphthalenes
    - Subclass Naphthoquinones

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Naphthoquinones
Intermediate Tree Nodes	Not available
Direct Parent	Naphthoquinones
Alternative Parents	Naphthols and derivatives Quinones Aryl ketones Benzene and substituted derivatives Vinylogous acids Enols Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Naphthoquinone - 1-naphthol - Aryl ketone - Quinone - Monocyclic benzene moiety - Vinylogous acid - Cyclic ketone - Ketone - Enol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
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

Associated Targets(Human)

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

A498 (42825 Activities)

Molecular Weight	264.270 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	264.079 Da
Monoisotopic Mass	264.079 Da
Topological Polar Surface Area	54.400 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	443.000
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