Product Name

  • Name

    8'-HYDROXYGENISTEIN

  • EINECS
  • CAS No. 13539-27-0
  • Article Data4
  • CAS DataBase
  • Density 1.655 g/cm3
  • Solubility
  • Melting Point 330 °C(Solv: water (7732-18-5); ethanol (64-17-5))
  • Formula C15H10O6
  • Boiling Point 592.467 °C at 760 mmHg
  • Molecular Weight 286.241
  • Flash Point 230.247 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 13539-27-0 (8'-HYDROXYGENISTEIN)
  • Hazard Symbols
  • Synonyms 4H-1-Benzopyran-4-one, 3-(4-hydroxyphenyl)-5,7,8-trihydroxy-;3-(4-Hydroxyphenyl)-5,7,8-trihydroxy-4H-1-benzopyran-4-one;Isoflavone, 4,5,7,8-tetrahydroxy-;5-18-05-00314 (Beilstein Handbook Reference);5,7,8-trihydroxy-3-(4-hydroxyphenyl)chromen-4-one;
  • PSA 111.13000
  • LogP 2.28240

8-Hydroxygenistein Specification

The 8-Hydroxygenistein, with the CAS registry number 13539-27-0, is also known as 4H-1-Benzopyran-4-one, 5,7,8-trihydroxy-3-(4-hydroxyphenyl)-. It belongs to the classification code of Drug / Therapeutic Agent. This chemical's molecular formula is C15H10O6 and molecular weight is 286.24. What's more, both its IUPAC name and systematic name are the same which is called 5,7,8-Trihydroxy-3-(4-hydroxyphenyl)chromen-4-one.

Physical properties about 8-Hydroxygenistein are: (1)ACD/LogP: 2.135; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.10; (4)ACD/LogD (pH 7.4): 1.19; (5)ACD/BCF (pH 5.5): 22.73; (6)ACD/BCF (pH 7.4): 2.83; (7)ACD/KOC (pH 5.5): 318.07; (8)ACD/KOC (pH 7.4): 39.64; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 107.22 Å2; (13)Index of Refraction: 1.768; (14)Molar Refractivity: 71.733 cm3; (15)Molar Volume: 172.993 cm3; (16)Polarizability: 28.437×10-24cm3; (17)Surface Tension: 92.595 dyne/cm; (18)Density: 1.655 g/cm3; (19)Flash Point: 230.247 °C; (20)Enthalpy of Vaporization: 91.614 kJ/mol; (21)Boiling Point: 592.467 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C\1c3c(O/C=C/1c2ccc(O)cc2)c(O)c(O)cc3O
(2) InChI: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)9-6-21-15-12(13(9)19)10(17)5-11(18)14(15)20/h1-6,16-18,20H
(3) InChIKey: ZKZCRGBCWBCSNJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 250mg/kg (250mg/kg)   Journal of Antibiotics. Vol. 28, Pg. 947, 1975.
 

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