Hydrolapachol , CAS No.3343-38-2

CAS: 3343-38-2 Cat. No.: H667971 분자식: C₁₅H₁₆O₃ 분자량: 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- | NSC 26695 | 1, 2-hydroxy-3-isopentyl- | DTXSI

Storage

Room temperature

Specifications

동의어

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- | NSC 26695 | 1, 2-hydroxy-3-isopentyl- | DTXSI

보관 조건

Room temperature

제품 특성

• ALogP: 3

이름과 식별자

• 정식 스마일: 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
• 이성체 SMILES: CC(C)CCC1=C(C2=CC=CC=C2C(=O)C1=O)O
• PubChem CID: 76864
• 분자량: 244.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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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관련 대상(비인간)

Mycobacterium tuberculosis (203094 Activities)

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Plasmodium berghei (192651 Activities)

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작용 메커니즘

화학 및 물리적 특성

• 분자량: 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

자주 묻는 질문

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.