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Narirutin

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Name

Narirutin

EINECS 238-138-0
CAS No. 14259-46-2 Density 1.66 g/cm3
PSA 225.06000 LogP -1.16520
Solubility N/A Melting Point 162-164 °C
Formula C27H32O14 Boiling Point 924.3 °C at 760 mmHg
Molecular Weight 580.53 Flash Point 307.3 °C
Transport Information N/A Appearance off white powder
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 14259-46-2 (NARIRUTIN) Hazard Symbols N/A
Synonyms

4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-,(S)-;Flavanone, 4',5,7-trihydroxy-, 7b-rutinoside (7CI);Narirutin (8CI);(2S)-Narirutin;Isonaringenin;Isonaringin;Naringenin 7-rutinoside;Naringenin 7b-rutinoside;

 

Narirutin Specification

The Narirutin, with the CAS registry number 14259-46-2, is also known as Naringenin 7-beta-rutinoside. It belongs to the product category of Flavanones. Its EINECS registry number is 238-138-0. This chemical's molecular formula is C27H32O14 and molecular weight is 580.53. Its IUPAC name and systematic name are the same which is called (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one. This chemcial is off white powder. When you are using this chemical, please be cautious about it. This chemical is harmful if swallowed. Besides, it is toxic in contact with skin and if swallowed.

Physical properties about this chemical are: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 1.65; (5)ACD/BCF (pH 5.5): 21.64; (6)ACD/BCF (pH 7.4): 8.32; (7)ACD/KOC (pH 5.5): 312.26; (8)ACD/KOC (pH 7.4): 120.06; (9)#H bond acceptors: 14; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 14; (12)Index of Refraction: 1.708; (13)Molar Refractivity: 135.63 cm3; (14)Molar Volume: 347.8 cm3; (15)Surface Tension: 101.2 dyne/cm; (16)Density: 1.66 g/cm3; (17)Flash Point: 307.3 °C; (18)Melting Point: 162-164 °C; (19)Enthalpy of Vaporization: 140.83 kJ/mol; (20)Boiling Point: 924.3 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4c5c(O)cc(O[C@@H]2O[C@H](CO[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@@H](O)[C@H](O)[C@H]2O)cc5O[C@H](c3ccc(O)cc3)C4
(2)InChI: InChI=1/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
(3)InChIKey: HXTFHSYLYXVTHC-AJHDJQPGBL

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