CAS No.64291-41-4,ACETAGASTRODINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	64291-41-4
Name:	ACETAGASTRODINE
Article Data:	16

Formula:	C₂₁H₂₆O₁₁
Molecular Weight:	454.431
Synonyms:	Acetagastrodin;Acetagastrodine;
EINECS:	200-258-5
Density:	1.33 g/cm³
Melting Point:	170-171 °C(Solv: ethanol (64-17-5))
Boiling Point:	551.4 °C at 760 mmHg
Flash Point:	184 °C
PSA:	143.89000
LogP:	0.64080

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Specification

The Acetagastrodine, with the CAS registry number 64291-41-4, is also known as 4-(Hydroxymethyl)phenyl 2,3,4,6-tetra-o-acetyl-|A-d-glucopyranoside. This chemical's molecular formula is C₂₁H₂₆O₁₁ and molecular weight is 454.4245. Its IUPAC name is called [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate. This chemical's classification codes are Drug / Therapeutic Agent; Natural Product.

Physical properties of Acetagastrodine: (1)ACD/LogP: 1.74; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.74; (5)ACD/BCF (pH 5.5): 12.4; (6)ACD/BCF (pH 7.4): 12.4; (7)ACD/KOC (pH 5.5): 211.05; (8)ACD/KOC (pH 7.4): 211.05; (9)#H bond acceptors: 11; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 13; (12)Index of Refraction: 1.537; (13)Molar Refractivity: 106.49 cm³; (14)Molar Volume: 340.5 cm³; (15)Surface Tension: 53.9 dyne/cm; (16)Density: 1.33 g/cm³; (17)Flash Point: 184 °C; (18)Enthalpy of Vaporization: 87.52 kJ/mol; (19)Boiling Point: 551.4 °C at 760 mmHg; (20)Vapour Pressure: 5.4E-13 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-(tetra-O-acetyl-b-D-glucopyranosyloxy)-benzaldehyde. This reaction will need reagent NaBH₄ and solvent propan-2-ol. The reaction time is 3.5 hours with reaction temperature of 25-30 ℃. The yield is about 73%.

Uses of Acetagastrodine: it can be used to produce (4-hydroxymethyl-phenyl)-b-D-glucopyranoside. This reaction will need reagent 1M NaOMe and solvent methanol. The yield is about 70%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC[C@H]2O[C@@H](Oc1ccc(cc1)CO)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]2OC(=O)C)C
(2)InChI: InChI=1/C21H26O11/c1-11(23)27-10-17-18(28-12(2)24)19(29-13(3)25)20(30-14(4)26)21(32-17)31-16-7-5-15(9-22)6-8-16/h5-8,17-22H,9-10H2,1-4H3/t17-,18-,19+,20-,21-/m1/s1
(3)InChIKey: HGUDVDQXCUHOED-YMQHIKHWBZ

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	oral	> 18gm/kg (18000mg/kg)		Zhongguo Yaoxue Zazhi. Chinese Pharmacuetical Journal. Vol. 24, Pg. 244, 1989.