Hydrolapachol , CAS No.3343-38-2

CAS: 3343-38-2 Cat. No.: H667971 Formula: C₁₅H₁₆O₃ Peso molecolare: 244.28 PubChem CID: 76864

Synonyms

Hydrolapachol|4-hydroxy-3-(3-methylbutyl)naphthalene-1,2-dione|1,4-Naphthalenedione, 2-hydroxy-3-(3-methylbutyl)-|2-hydroxy-3-isopentylnaphthalene-1,4-dione|1,4-Naphthoquinone, 2-hydroxy-3-isopentyl-|1, 2-hydroxy-3-isopentyl-|1, 2-hydroxy-3-(3-methylbutyl)-|2-Hydroxy-3-isopentylnaphthoquinone #|4-Hydroxy-3-isopentylnaphthalene-1,2-dione|2-hydroxy-3-isopentyl-naphthalene-1,4-dione|2-Hydroxy-3-(3-methylbutyl)-1,4-naphthoquinone|2-Hydroxy-3-(3-methylbutyl)naphthalene-1,4-dione|2-hydroxy-3-(3-methyl-butyl)-naphthalene-1,4-dione

Storage

Room temperature

Specifiche

Sinonimi

Hydrolapachol | 4-hydroxy-3-(3-methylbutyl)naphthalene-1,2-dione | 1,4-Naphthalenedione, 2-hydroxy-3-(3-methylbutyl)- | 2-hydroxy-3-isopentylnaphthalene-1,4-dione | 1,4-Naphthoquinone, 2-hydroxy-3-isopentyl- | 1, 2-hydroxy-3-isopentyl- | 1, 2-hydroxy-3-(3-methylbutyl)- | 2-Hydroxy-3-isopentylnaphthoquinone # | 4-Hydroxy-3-isopentylnaphtha Mostra altro

Condizioni di conservazione di stoccaggio

Room temperature

Proprietà del prodotto

ALogP

3

Nomi e identificatori

Sorrisi canonici

CC(C)CCC1=C(C2=CC=CC=C2C(=O)C1=O)O

IUPAC Name

4-hydroxy-3-(3-methylbutyl)naphthalene-1,2-dione

InChIKey

QRPDDFAMKSERCS-UHFFFAOYSA-N

INCHI

1S/C15H16O3/c1-9(2)7-8-12-13(16)10-5-3-4-6-11(10)14(17)15(12)18/h3-6,9,16H,7-8H2,1-2H3

Isomeri SMILES

CC(C)CCC1=C(C2=CC=CC=C2C(=O)C1=O)O

PubChem CID

76864

Peso molecolare

244.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Naphthols and derivatives Quinones Aryl ketones Vinylogous acids Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - 1-naphthol - Aryl ketone - Quinone - Vinylogous acid - Cyclic ketone - Ketone - Enol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Descrizione: 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

Data sources

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

Obiettivi associati (umani)

DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)

Discover Target: DHODH

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HCT-8 (3484 Activities)

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HL-60 (67320 Activities)

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SF-295 (48000 Activities)

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MDA-MB-435 (38290 Activities)

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PBMC (10003 Activities)

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Obiettivi associati (non umani)

Mycobacterium tuberculosis (203094 Activities)

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Plasmodium berghei (192651 Activities)

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 244.280 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 244.11 Da
• Monoisotopic Mass: 244.11 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 393.000
• 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

Domande frequenti

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 3343-38-2, the molecular formula is C15H16O3, and the molecular weight is 244.28 g/mol. InChIKey QRPDDFAMKSERCS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.