4H-1-Benzopyran-4-one-3,6,8-D3,5,7-dihydroxy-2-(4-hydroxyphenyl-3,5-d2)- supplier

Name
Apigenin-D5
EINECS
CAS No. 263711-74-6
Article Data2
CAS DataBase
Density 1.577 g/cm³
Solubility
Melting Point 345-350 °C
Formula C₁₅H₅D₅O₅
Boiling Point 555.505 °C at 760 mmHg
Molecular Weight 275.2677
Flash Point 217.064 °C
Transport Information
Appearance Pale Yellow Crystalline Solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms [3,6,8,3',5'-D5]-Apigenin;
PSA 90.90000
LogP 2.57680

4H-1-Benzopyran-4-one-3,6,8-D3,5,7-dihydroxy-2-(4-hydroxyphenyl-3,5-d2)- Specification

The 4H-1-Benzopyran-4-one-3,6,8-D3,5,7-dihydroxy-2-(4-hydroxyphenyl-3,5-D2)-, with the CAS registry number 263711-74-6, is also known as Apigenin-D5. It belongs to the product categories of Inhibitors; Isotope Labeled Compounds. This chemical's molecular formula is C₁₅H₅D₅O₅ and molecular weight is 275.2677. What's more, its systematic name is called 5,7-Dihydroxy-2-[4-hydroxy(3,5-2H₂)phenyl](2H₃)-4H-chromen-4-one. It can be used as the labelled aglucon of apiin and of apigenin-7-glucoside.

Physical properties about 4H-1-Benzopyran-4-one-3,6,8-D3,5,7-dihydroxy-2-(4-hydroxyphenyl-3,5-D2)- are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 20; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 290; (8)ACD/KOC (pH 7.4): 21; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 86.99 Å²; (13)Index of Refraction: 1.732; (14)Molar Refractivity: 69.852 cm³; (15)Molar Volume: 174.563 cm³; (16)Surface Tension: 79.6 dyne/cm; (17)Density: 1.577 g/cm³; (18)Flash Point: 217.064 °C; (19)Enthalpy of Vaporization: 86.806 kJ/mol; (20)Boiling Point: 555.505 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1cc(cc([2H])c1O)C=3Oc2c([2H])c(O)c([2H])c(O)c2C(=O)C=3[2H]
(2) InChI: InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H/i3D,4D,5D,6D,7D
(3) InChIKey: KZNIFHPLKGYRTM-DKFMXDSJEC

Product Name

Apigenin-D5

4H-1-Benzopyran-4-one-3,6,8-D3,5,7-dihydroxy-2-(4-hydroxyphenyl-3,5-d2)- Specification

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