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Prunetin

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Name

Prunetin

EINECS 209-018-5
CAS No. 552-59-0 Density 1.42g/cm3
PSA 79.90000 LogP 2.87980
Solubility N/A Melting Point 240-242 °C
Formula C16H12O5 Boiling Point 546.5 °C at 760 mmHg
Molecular Weight 284.268 Flash Point 209.7 °C
Transport Information N/A Appearance Creamy white crystalline powder.
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 552-59-0 (Prunetin) Hazard Symbols N/A
Synonyms

Isoflavone,4',5-dihydroxy-7-methoxy- (7CI,8CI);Prunetin (6CI);5,4'-Dihydroxy-7-methoxyisoflavone;Prunetin;5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one;5-Hydroxy-3-(4-hydroxyphenyl)-7-methoxy-4-benzopyrone;

Article Data 16

Prunetin Specification

The IUPAC name of Prunetin is 5-hydroxy-3-(4-hydroxyphenyl)-7-methoxychromen-4-one. With the CAS registry number 552-59-0, it is also named as 5,4'-Dihydroxy-7-methoxyisoflavone. The product's category is Iso-Flavones. Besides, this chemical can act as an attractant for Aphanomyces euteiches zoospores. It is also an allosteric inhibitor of human liver aldehyde dehydrogenase. When you are using this chemical, please do not breathe dust. And you should avoid contact with skin and eyes. In addition, its molecular formula is C16H12O5 and molecular weight is 284.26.

The other characteristics of Prunetin can be summarized as: (1)EINECS: 209-018-5; (2)ACD/LogP: 3.53; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.48; (5)ACD/LogD (pH 7.4): 2.47; (6)ACD/BCF (pH 5.5): 251.97; (7)ACD/BCF (pH 7.4): 24.67; (8)ACD/KOC (pH 5.5): 1758.06; (9)ACD/KOC (pH 7.4): 172.13; (10)#H bond acceptors: 5; (11)#H bond donors: 2; (12)#Freely Rotating Bonds: 4; (13)Polar Surface Area: 53.99 Å2; (14)Index of Refraction: 1.668; (15)Molar Refractivity: 74.64 cm3; (16)Molar Volume: 200.1 cm3; (17)Polarizability: 29.59×10-24cm3; (18)Surface Tension: 63.4 dyne/cm; (19)Density: 1.42 g/cm3; (20)Flash Point: 209.7 °C; (21)Melting Point: 240-242 °C; (22)Enthalpy of Vaporization: 85.64 kJ/mol; (23)Boiling Point: 546.5 °C at 760 mmHg; (24)Vapour Pressure: 1.49E-12 mmHg at 25 °C.

Preparation of Prunetin: this chemical can be prepared by 3-(4-hydroxy-phenyl)-5,7-dimethoxy-chromen-4-one.



This reaction needs anhydr. AlCl3 and nitrobenzene at ambient temperature for 2.5 hours. The yield is 72 %.

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O
(2)InChI: InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
(3)InChIKey: KQMVAGISDHMXJJ-UHFFFAOYSA-N 

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 2gm/kg (2000mg/kg)   Pharmaceutical Chemistry Journal Vol. 13, Pg. 51, 1979.

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