Hydrolapachol , CAS No.3343-38-2

CAS: 3343-38-2 Cat. No.: H667971 Summenformel: C₁₅H₁₆O₃ Molekulargewicht: 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

Spezifikationen

Synonyme

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 Show more

Storage

Room temperature

Produkteigenschaften

ALogP

3

Namen und Kennungen

Kanonisches Lächeln

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

Isomere SMILES

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

PubChem CID

76864

Molekulargewicht

244.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

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DHODH Tclin Dihydroorotate dehydrogenase (2737 Activities)

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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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Mycobacterium tuberculosis (203094 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

Häufig gestellte Fragen

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.