Exifone - ≥98%(HPLC) , CAS No.52479-85-3

CAS: 52479-85-3 Cat. No.: E136362 분자식: C₁₃H₁₀O₇ 분자량: 278.22 Beilstein Registry Number: 8(3)4364 EC 번호: 257-945-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

EXIFONE|52479-85-3|2,3,3',4,4',5'-Hexahydroxybenzophenone|Adlone|(2,3,4-Trihydroxyphenyl)(3,4,5-trihydroxyphenyl)methanone|4-Galloylpyrogallol|Exifone [INN]|(2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone|NSC 680919|NSC-680919|NSC680919|Methano

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

EXIFONE | 52479-85-3 | 2,3,3',4,4',5'-Hexahydroxybenzophenone | Adlone | (2,3,4-Trihydroxyphenyl)(3,4,5-trihydroxyphenyl)methanone | 4-Galloylpyrogallol | Exifone [INN] | (2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone | NSC 680919 | NSC-680919 | NSC680919 | Methano

사양 및 순도

≥98%(HPLC)

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%(HPLC)

제품 특성

• ALogP: 1.7

이름과 식별자

• Pubchem Sid: 504753599
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753599
• 정식 스마일: C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
• IUPAC Name: (2,3,4-trihydroxyphenyl)-(3,4,5-trihydroxyphenyl)methanone
• InChIKey: XEDWWPGWIXPVRQ-UHFFFAOYSA-N
• INCHI: 1S/C13H10O7/c14-7-2-1-6(11(18)13(7)20)10(17)5-3-8(15)12(19)9(16)4-5/h1-4,14-16,18-20H
• 이성체 SMILES: C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
• RTECS: PC4995000
• 분자량: 278.22
• Beilstein: 8(3)4364
• Reaxy-Rn: 3401917
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3401917&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones 5-unsubstituted pyrrogallols Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzenetriol - Pyrogallol derivative - 5-unsubstituted pyrrogallol - Aryl ketone - Benzoyl - Phenol - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Vinylogous acid - Ketone - Polyol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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)

Homo sapiens (32628 Activities)

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관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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HT-22 (3261 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO:Soluble
• 감도: Moisture sensitive
• 녹는점(°C): 280°C(lit.)
• 분자량: 278.210 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 278.043 Da
• Monoisotopic Mass: 278.043 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 349.000
• 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