Phenolphthalein - ≥97% , Laxative, CAS No.77-09-8, Laxative

CAS: 77-09-8 Cat. No.: P639061 Fórmula: C₂₀H₁₄O₄ Peso molecular: 318.33 Beilstein Registry Number: 284423 Número CE: 201-004-7

GRADE & PURITY ≥97%

Synonyms

phenolphthalein|77-09-8|Phthalimetten|Euchessina|Phthalin|Espotabs|Phenolax|Purgophen|Koprol|Laxogen|Trilax|Purga|Spulmako-lax|Purgen|Medilax|Colax|Laxin|FemiLax|Dihydroxyphthalophenone|3,3-Bis(4-hydroxyphenyl)phthalide|3,3-Bis(4-hydroxyphenyl)-1(3H)-isob

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

phenolphthalein | 77-09-8 | Phthalimetten | Euchessina | Phthalin | Espotabs | Phenolax | Purgophen | Koprol | Laxogen | Trilax | Purga | Spulmako-lax | Purgen | Medilax | Colax | Laxin | FemiLax | Dihydroxyphthalophenone | 3,3-Bis(4-hydroxyphenyl)phthalide | 3,3-Bis(4-hydroxyphenyl)-1(3H)-isob

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Mecanismo de ação

Laxative

Pureza

≥97%

Propriedades do produto

ALogP

3.6

Nomes e identificadores

Pubchem Sid

528775944

Sorrisos canónicos

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

IUPAC Name

3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one

InChIKey

KJFMBFZCATUALV-UHFFFAOYSA-N

INCHI

1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H

SMILES isoméricas

C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O

WGK Alemanha

3

Número UN

1993

Grupo de embalagem

I

Peso molecular

318.33

Beilstein

284423

Reaxy-Rn

284423

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=284423&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzofuranones
• Alternative Parents: Phthalides 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Lactones Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzofuranone - Phthalide - Isobenzofuranone - Isocoumaran - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Monocyclic benzene moiety - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
• External Descriptors: phenols

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

Alvos associados (humanos)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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TYMS Tclin Thymidylate synthase (1651 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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AHR Tclin Aryl hydrocarbon receptor (1071 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

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MT4 (17854 Activities)

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HEK293 (82097 Activities)

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Lymphoblastoid cell (5959 Activities)

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UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)

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UGT2B17 Tbio UDP-glucuronosyltransferase 2B17 (197 Activities)

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

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UGT2B4 Tbio UDP-glucuronosyltransferase 2B4 (139 Activities)

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UGT2B10 Tbio UDP-glucuronosyltransferase 2B10 (42 Activities)

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UGT2B15 Tbio UDP-glucuronosyltransferase 2B15 (172 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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GPR55 Tclin G-protein coupled receptor 55 (1594 Activities)

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UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)

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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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APOBEC3G Tchem DNA dC->dU-editing enzyme APOBEC-3G (12481 Activities)

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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

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UGT1A6 Tbio UDP-glucuronosyltransferase 1-6 (221 Activities)

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UGT1A8 Tbio UDP-glucuronosyltransferase 1-8 (233 Activities)

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UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)

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UGT1A10 Tbio UDP-glucuronosyltransferase 1-10 (257 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)

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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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Alvos associados (não humanos)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Streptococcus (3973 Activities)

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Staphylococcus aureus (210822 Activities)

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Cryptococcus neoformans (21258 Activities)

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COS-7 (515 Activities)

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lef Anthrax lethal factor (7585 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mapt Microtubule-associated protein tau (6 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Insoluble in water; Degree of Solubility in water: 400 mg/l; Very soluble in Acetone,Ethanol; Soluble in Toluene,Ether,Chloroform; Insoluble in Benzene
• Sensibilidade: Moisture sensitive.
• Ponto de fusão (°C): 262 °C
• Peso molecular: 318.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 318.089 Da
• Monoisotopic Mass: 318.089 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 438.000
• 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