Name: 5-O-METHYLAPIGENIN
SKU: 29376-68-9

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Basic Information

Molecular Structure:
CAS No.:	29376-68-9
Name:	5-O-METHYLAPIGENIN
Article Data:	1

Formula:	C₁₆H₁₂O₅
Molecular Weight:	284.268
Synonyms:	Flavone,4',7-dihydroxy-5-methoxy- (8CI);Apigenin 5-O-monomethyl ether;Apigenin-5-methyl ether;Thevetiaflavone;7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one;Thevetiaflavone;
Density:	1.42 g/cm³
Melting Point:	263℃
Boiling Point:	567.9 °C at 760 mmHg
Flash Point:	218.3 °C
PSA:	79.90000
LogP:	2.87980

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Specification

The 4H-1-Benzopyran-4-one,7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy- with CAS registry number of 29376-68-9 is also known as Thevetiaflavone. The systematic name is 7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one. It belongs to product categories of Miscellaneous Natural Products. In addition, the formula is C₁₆H₁₂O₅ and the molecular weight is 284.26.

Physical properties about 4H-1-Benzopyran-4-one,7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy- are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 1.77; (5)ACD/BCF (pH 5.5): 50.08; (6)ACD/BCF (pH 7.4): 8.35; (7)ACD/KOC (pH 5.5): 562.45; (8)ACD/KOC (pH 7.4): 93.74; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.668; (13)Molar Refractivity: 74.64 cm³; (14)Molar Volume: 200.1 cm³; (15)Surface Tension: 63.4 dyne/cm; (16)Density: 1.42 g/cm³; (17)Flash Point: 218.3 °C; (18)Enthalpy of Vaporization: 88.41 kJ/mol; (19)Boiling Point: 567.9 °C at 760 mmHg; (20)Vapour Pressure: 1.68E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C\1c3c(O/C(=C/1)c2ccc(O)cc2)cc(O)cc3OC
2. InChI: InChI=1/C16H12O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
3. InChIKey: YQABHAHJGSNVQR-UHFFFAOYAE
4. Std. InChI: InChI=1S/C16H12O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
5. Std. InChIKey: YQABHAHJGSNVQR-UHFFFAOYSA-N