CAS No.14941-08-3,PONCIRIN Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	14941-08-3
Name:	PONCIRIN
Article Data:	2

Formula:	C₂₈H₃₄O₁₄
Molecular Weight:	594.57
Synonyms:	4H-1-Benzopyran-4-one,7-[[2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-,(S)-;Poncirin (6CI,7CI,8CI);Neohesperidoside, isosakuranetin-7;4'-O-Methylnaringin;5,7-Dihydroxy-4'-methoxyflavanone 7-neohesperidoside;5,7-Dihydroxy-4'-methoxyflavanone, 7-(2-O-a-L-rhamnopyranosyl-b-D-glucopyranoside);Isosakuranetin 7-O-b-neohesperidoside;Isosakuranetin7-neohesperidoside;Isosakuranetin-7-O-b-D-neohesperidoside;Poncerin;
EINECS:	239-020-1
Density:	1.596 g/cm³
Melting Point:	210 °C
Boiling Point:	900.1 °C at 760 mmHg
Flash Point:	296.5 °C
Safety:	22-24/25
PSA:	214.06000
LogP:	-0.86220

Synthetic route

: 23643-72-3
poncirin chalcone

: 14941-08-3
poncirin

Conditions

Conditions	Yield
With pyridine In water Ambient temperature;	160 mg

: 123-11-5
4-methoxy-benzaldehyde

homopyrocatechol(?): homopyrocatechol(?)

: 14941-08-3
poncirin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 340 mg / 25 percent KOH / ethanol 2: 160 mg / pyridine / H2O / Ambient temperature View Scheme

: 23643-71-2
2,6-dihydroxy-4-(β-neohesperidosyloxy)acetophenone

: 14941-08-3
poncirin

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 340 mg / 25 percent KOH / ethanol 2: 160 mg / pyridine / H2O / Ambient temperature View Scheme

: 108-24-7
acetic anhydride

: 14941-08-3
poncirin

: poncirin heptaactate

Conditions

Conditions	Yield
With pyridine Ambient temperature;

Raw Materials

123-11-5

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Specification

The Isosakuranetin-7-O-neohesperidoside is an organic compound with the formula C₂₈H₃₄O₁₄. The IUPAC name of this chemical is (2S)-7-[(2S,3R,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one. With the CAS registry number 14941-08-3, it is also named as (S)-7-((2-O-(6-Deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-benzopyran-4-one. The product's category is Flavanones. Besides, its molecular weight is 594.56.

Physical properties about Isosakuranetin-7-O-neohesperidoside are: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 215.59; (6)ACD/BCF (pH 7.4): 79.85; (7)ACD/KOC (pH 5.5): 1619.26; (8)ACD/KOC (pH 7.4): 599.76; (9)#H bond acceptors: 14; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 137.06 Å²; (13)Index of Refraction: 1.677; (14)Molar Refractivity: 140.46 cm³; (15)Molar Volume: 372.5 cm³; (16)Polarizability: 55.68×10^-24 cm³; (17)Surface Tension: 89.7 dyne/cm; (18)Density: 1.59 g/cm³; (19)Flash Point: 296.5 °C; (20)Enthalpy of Vaporization: 137.07 kJ/mol; (21)Boiling Point: 900.1 °C at 760 mmHg; (22)Vapour Pressure: 7.27E-35 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: When you are using it, do not breathe dust, and avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
(2)InChIKey: NLAWPKPYBMEWIR-SKYQDXIQBA
(3)Std. InChI: InChI=1S/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
(4)Std. InChIKey: NLAWPKPYBMEWIR-SKYQDXIQSA-N