CAS No.552-59-0,Prunetin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	552-59-0
Name:	Prunetin
Article Data:	16

Formula:	C₁₆H₁₂O₅
Molecular Weight:	284.268
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;
EINECS:	209-018-5
Density:	1.42g/cm³
Melting Point:	240-242 °C
Boiling Point:	546.5 °C at 760 mmHg
Flash Point:	209.7 °C
Appearance:	Creamy white crystalline powder.
Safety:	22-24/25
PSA:	79.90000
LogP:	2.87980

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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 C₁₆H₁₂O₅and 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. AlCl₃and 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.