CAS No.569-90-4,nepitrin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	569-90-4
Name:	nepitrin

Formula:	C₂₂H₂₂O₁₂
Molecular Weight:	478.409
Synonyms:	Flavone,3',4',5,7-tetrahydroxy-6-methoxy-, 7-b-D-glucopyranoside (6CI);Nepitrin (8CI);6-Methoxyluteolin 7-O-glucoside;6-Methoxyluteolin 7-glucoside;Eupafolin 7-O-b-D-glucopyranoside;Eupafolin7-O-b-glucoside;Eupafolin 7-b-glucoside;Nepetin7-O-glucoside;Nepetin 7-O-b-D-glucopyranoside;Nepetin 7-O-b-D-glucoside;Nepetrin;
Density:	1.674 g/cm³
Boiling Point:	844.7 °C at 760 mmHg
Flash Point:	294.9 °C
PSA:	199.51000
LogP:	-0.23590

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Specification

The CAS register number of Nepetin-7-glucoside is 569-90-4. It also can be called as 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-6-methoxy- and the systematic name about this chemical is 2-(3,4-dihydroxyphenyl)-5-hydroxy-6-methoxy-4-oxo-4H-chromen-7-yl β-D-glucopyranoside. The molecular formula about this chemical is C₂₂H₂₂O₁₂ and the molecular weight is 478.404. Classification code about this chemical is Drug / Therapeutic Agent.

Physical properties about Nepetin-7-glucoside are: (1)ACD/LogP: -0.68; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -0.78; (4)ACD/LogD (pH 7.4): -2.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.03; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 12; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 118.6Å²; (13)Index of Refraction: 1.715; (14)Molar Refractivity: 112.23 cm³; (15)Molar Volume: 285.6 cm³; (16)Polarizability: 44.49x10^-24cm³; (17)Surface Tension: 93.2 dyne/cm; (18)Enthalpy of Vaporization: 128.64 kJ/mol; (19)Boiling Point: 844.7 °C at 760 mmHg; (20)Vapour Pressure: 2.56E-30 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3\C=C(/Oc2cc(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)c(OC)c(O)c23)c4ccc(O)c(O)c4
(2)InChI: InChI=1/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1
(3)InChIKey: DMXHXBGUNHLMQO-IWLDQSELBD
(4)Std. InChI: InChI=1S/C22H22O12/c1-31-21-14(33-22-20(30)19(29)17(27)15(7-23)34-22)6-13-16(18(21)28)11(26)5-12(32-13)8-2-3-9(24)10(25)4-8/h2-6,15,17,19-20,22-25,27-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1
(5)Std. InChIKey: DMXHXBGUNHLMQO-IWLDQSELSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	794mg/kg (794mg/kg)		Toxicon. Vol. 19, Pg. 201, 1981.